1-(cyclobutylmethyl)-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}piperidin-2-one

• ChemBase编号: 611893
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C1(=O)N(CC2CCC2)CCCC1(CNC1(CC1)c1ccccc1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1(CC1)c1ccccc1)CC1CCC1
• InChI: InChI=1S/C20H28N2O2/c23-18-20(24,10-5-13-22(18)14-16-6-4-7-16)15-21-19(11-12-19)17-8-2-1-3-9-17/h1-3,8-9,16,21,24H,4-7,10-15H2
• InChIKey: AXKVIHDFTGPRIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}piperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-hydroxy-3-{[(1-phenylcyclopropyl)amino]methyl}-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5187335
• LogD (pH = 7.4): 1.1621809
• Log P: 2.2680764
• 摩尔折射率: 94.1933 cm^3
• 极化性: 37.275322 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.54
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6