3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one

• ChemBase ID: 401914
• Molecular Formular: C22H32N4O2
• Molecular Mass: 384.51508
• Monoisotopic Mass: 384.25252628
• SMILES: C1(C(=O)N(CC2CCCCC2)CCC1)(CN(Cc1nc2c([nH]1)cccc2)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CCCCC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H32N4O2/c1-25(15-20-23-18-10-5-6-11-19(18)24-20)16-22(28)12-7-13-26(21(22)27)14-17-8-3-2-4-9-17/h5-6,10-11,17,28H,2-4,7-9,12-16H2,1H3,(H,23,24)
• InChIKey: RPXQREWGGHHZFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
• IUPAC Traditional name: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
• Synonyms: 3-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxy-2-piperidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.435664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6608895
• LogD (pH = 7.4): 2.230404
• Log P: 2.510353
• Molar Refractivity: 109.8267 cm^3
• Polarizability: 44.16888 Å^3
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.94
• LOG S: -3.11
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6