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

• ChemBase编号: 401914
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(1H-1,3-benzodiazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxypiperidin-2-one
• 别名: 3-{[(1H-benzimidazol-2-ylmethyl)(methyl)amino]methyl}-1-(cyclohexylmethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 11.435664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6608895
• LogD (pH = 7.4): 2.230404
• Log P: 2.510353
• 摩尔折射率: 109.8267 cm^3
• 极化性: 44.16888 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.94
• LOG S: -3.11
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 6