1-[3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-oxopropyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 340822
• Molecular Formular: C30H35N5O2
• Molecular Mass: 497.6312
• Monoisotopic Mass: 497.27907539
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCC(=O)N1CCC(C(N(Cc2ccncc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCn1c(=O)[nH]c2c1cccc2)Cc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C30H35N5O2/c1-33(22-24-11-16-31-17-12-24)28(21-23-7-3-2-4-8-23)25-13-18-34(19-14-25)29(36)15-20-35-27-10-6-5-9-26(27)32-30(35)37/h2-12,16-17,25,28H,13-15,18-22H2,1H3,(H,32,37)
• InChIKey: WBOXZIQAOHRKPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-oxopropyl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-[3-(4-{1-[methyl(pyridin-4-ylmethyl)amino]-2-phenylethyl}piperidin-1-yl)-3-oxopropyl]-3H-1,3-benzodiazol-2-one
• Synonyms: 1-[3-(4-{1-[methyl(4-pyridinylmethyl)amino]-2-phenylethyl}-1-piperidinyl)-3-oxopropyl]-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.91362
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19750494
• LogD (pH = 7.4): 1.386625
• Log P: 3.6129234
• Molar Refractivity: 147.2729 cm^3
• Polarizability: 56.079556 Å^3
• Polar Surface Area: 68.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.74
• LOG S: -5.13
• Polar Surface Area: 74.23 Å^2
• Rotatable Bonds: 9