1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase ID: 843353
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1c([nH]c2c1cccc2)CC1CN(C(=O)CCn2nccc2C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Cc1nc2c([nH]1)cccc2)CCn1nccc1C
• InChI: InChI=1S/C20H25N5O/c1-15-8-10-21-25(15)12-9-20(26)24-11-4-5-16(14-24)13-19-22-17-6-2-3-7-18(17)23-19/h2-3,6-8,10,16H,4-5,9,11-14H2,1H3,(H,22,23)
• InChIKey: PMIBLPDJFJCYQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[3-(1H-1,3-benzodiazol-2-ylmethyl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• Synonyms: 2-({1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinyl}methyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.827973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.666154
• LogD (pH = 7.4): 1.8976147
• Log P: 1.901653
• Molar Refractivity: 112.1562 cm^3
• Polarizability: 39.86595 Å^3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.5
• LOG S: -3.9
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 5