3-[(cyclobutylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 686932
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: C1(=O)C(CNC2CCC2)(O)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCC1)CCc1ccccc1
• InChI: InChI=1S/C18H26N2O2/c21-17-18(22,14-19-16-8-4-9-16)11-5-12-20(17)13-10-15-6-2-1-3-7-15/h1-3,6-7,16,19,22H,4-5,8-14H2
• InChIKey: QPWVOOSNUXLEKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclobutylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• IUPAC传统名: 3-[(cyclobutylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one
• 别名: 3-[(cyclobutylamino)methyl]-3-hydroxy-1-(2-phenylethyl)-2-piperidinone

理论计算性质

JChem

• LogD (pH = 7.4): -0.033043776
• Log P: 1.8523916
• 摩尔折射率: 87.1167 cm^3
• 极化性: 34.323277 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
• Acid pKa: 12.45644
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2834377

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.0
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2