(1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 836080
• 分子式: C26H34N2O2
• 平均质量: 406.56036
• 单一同位素质量: 406.26202834
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)[C@@H]1C[C@H]1c1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C26H34N2O2/c1-27-15-12-21(13-16-27)19-28(17-14-20-8-10-23(30-2)11-9-20)26(29)25-18-24(25)22-6-4-3-5-7-22/h3-11,21,24-25H,12-19H2,1-2H3/t24-,25+/m0/s1
• InChIKey: GPTXZNINWQPNDH-LOSJGSFVSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methylpiperidin-4-yl)methyl]-2-phenylcyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-[2-(4-methoxyphenyl)ethyl]-N-[(1-methyl-4-piperidinyl)methyl]-2-phenylcyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.78372747
• LogD (pH = 7.4): 2.3982756
• Log P: 3.960553
• 摩尔折射率: 122.402 cm^3
• 极化性: 47.681503 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.63
• LOG S: -4.32
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 7