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

• ChemBase ID: 372072
• Molecular Formular: C31H37N5O
• Molecular Mass: 495.65838
• Monoisotopic Mass: 495.29981083
• SMILES: n1(c(nc2c1cccc2)C)CCC(=O)N1CCC(C(N(Cc2cnccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)CCn1c(C)nc2c1cccc2)Cc1ccccc1)Cc1cccnc1
• InChI: InChI=1S/C31H37N5O/c1-24-33-28-12-6-7-13-29(28)36(24)20-16-31(37)35-18-14-27(15-19-35)30(21-25-9-4-3-5-10-25)34(2)23-26-11-8-17-32-22-26/h3-13,17,22,27,30H,14-16,18-21,23H2,1-2H3
• InChIKey: WCCKAHOIVKLPQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.04215188
• LogD (pH = 7.4): 1.8909513
• Log P: 4.0287595
• Molar Refractivity: 148.4681 cm^3
• Polarizability: 58.782932 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -5.12
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 9