5-methyl-5-phenyl-1-(piperidin-4-ylmethyl)piperidin-2-one

• ChemBase编号: 493162
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(=O)CCC(C1)(c1ccccc1)C)CC1CCNCC1
• Canonical SMILES: O=C1CCC(CN1CC1CCNCC1)(C)c1ccccc1
• InChI: InChI=1S/C18H26N2O/c1-18(16-5-3-2-4-6-16)10-7-17(21)20(14-18)13-15-8-11-19-12-9-15/h2-6,15,19H,7-14H2,1H3
• InChIKey: PADJSIXXLMJUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-phenyl-1-(piperidin-4-ylmethyl)piperidin-2-one
• IUPAC传统名: 5-methyl-5-phenyl-1-(piperidin-4-ylmethyl)piperidin-2-one
• 别名: 5-methyl-5-phenyl-1-(piperidin-4-ylmethyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1514937
• LogD (pH = 7.4): -0.4838334
• Log P: 2.069772
• 摩尔折射率: 85.6947 cm^3
• 极化性: 33.71786 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.06
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3