(1R,2R)-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-2-phenylcyclopropane-1-carboxamide

• ChemBase编号: 505541
• 分子式: C25H31FN2O
• 平均质量: 394.5248432
• 单一同位素质量: 394.24204184
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N(CC1CCN(CCc2cc(F)ccc2)CC1)C
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C
• InChI: InChI=1S/C25H31FN2O/c1-27(25(29)24-17-23(24)21-7-3-2-4-8-21)18-20-11-14-28(15-12-20)13-10-19-6-5-9-22(26)16-19/h2-9,16,20,23-24H,10-15,17-18H2,1H3/t23-,24+/m0/s1
• InChIKey: BCVTVXOESUQTEP-BJKOFHAPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3317443
• LogD (pH = 7.4): 3.0700943
• Log P: 4.2609262
• 摩尔折射率: 116.1552 cm^3
• 极化性: 44.71565 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.86
• LOG S: -5.14
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 7