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

• ChemBase ID: 748611
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: C1(C(=O)N(CC2CC2)CCC1)(CN(Cc1nc2c([nH]1)cccc2)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC1CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H26N4O2/c1-22(12-17-20-15-5-2-3-6-16(15)21-17)13-19(25)9-4-10-23(18(19)24)11-14-7-8-14/h2-3,5-6,14,25H,4,7-13H2,1H3,(H,20,21)
• InChIKey: XJAYBKZDEXSFRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.435664
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67281646
• LogD (pH = 7.4): 0.8966978
• Log P: 1.176647
• Molar Refractivity: 96.0237 cm^3
• Polarizability: 38.638268 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: 2.27
• LOG S: -2.25
• Polar Surface Area: 72.46 Å^2
• Rotatable Bonds: 6