1-(cyclohexylmethyl)-3-[(cyclopentylamino)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 821252
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(CNC1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCC1)CC1CCCCC1
• InChI: InChI=1S/C18H32N2O2/c21-17-18(22,14-19-16-9-4-5-10-16)11-6-12-20(17)13-15-7-2-1-3-8-15/h15-16,19,22H,1-14H2
• InChIKey: VIXYOPDNRAPATN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-3-[(cyclopentylamino)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclohexylmethyl)-3-[(cyclopentylamino)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(cyclohexylmethyl)-3-[(cyclopentylamino)methyl]-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.462028
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.7887851
• LogD (pH = 7.4): 0.2236816
• Log P: 2.3981092
• 摩尔折射率: 88.0951 cm^3
• 极化性: 35.0488 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.54
• LOG S: -3.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5