(1R,2R)-N-methyl-2-phenyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1-carboxamide

• ChemBase编号: 523344
• 分子式: C26H31F3N2O
• 平均质量: 444.5323496
• 单一同位素质量: 444.23884828
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(CC1CCN(CCc2cc(C(F)(F)F)ccc2)CC1)C
• Canonical SMILES: O=C([C@@H]1C[C@H]1c1ccccc1)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C26H31F3N2O/c1-30(25(32)24-17-23(24)21-7-3-2-4-8-21)18-20-11-14-31(15-12-20)13-10-19-6-5-9-22(16-19)26(27,28)29/h2-9,16,20,23-24H,10-15,17-18H2,1H3/t23-,24+/m0/s1
• InChIKey: MNLNZXNXUOCRKR-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-N-methyl-2-phenyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1-carboxamide
• IUPAC传统名: (1R,2R)-N-methyl-2-phenyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1-carboxamide
• 别名: (1R*,2R*)-N-methyl-2-phenyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8222588
• LogD (pH = 7.4): 3.4392817
• Log P: 4.996073
• 摩尔折射率: 121.9125 cm^3
• 极化性: 45.984486 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 4.6
• LOG S: -6.3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7