(1R,2R)-N-(1-methylpiperidin-4-yl)-2-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide

• ChemBase编号: 349649
• 分子式: C24H30N2O
• 平均质量: 362.5078
• 单一同位素质量: 362.23581359
• SMILES: [C@H]1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)[C@@H](C1)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)[C@@H]1C[C@H]1c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C24H30N2O/c1-25-15-13-21(14-16-25)26(17-12-19-8-4-2-5-9-19)24(27)23-18-22(23)20-10-6-3-7-11-20/h2-11,21-23H,12-18H2,1H3/t22-,23+/m0/s1
• InChIKey: PIWZSBLHVVKZQQ-XZOQPEGZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-(1-methylpiperidin-4-yl)-2-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-(1-methylpiperidin-4-yl)-2-phenyl-N-(2-phenylethyl)cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-(1-methylpiperidin-4-yl)-2-phenyl-N-(2-phenylethyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.8123089
• LogD (pH = 7.4): 2.5693142
• Log P: 3.6576235
• 摩尔折射率: 111.1208 cm^3
• 极化性: 43.34445 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.63
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6