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

• ChemBase编号: 552018
• 分子式: C22H33FN2O
• 平均质量: 360.5086232
• 单一同位素质量: 360.25769191
• SMILES: [C@@H]1(C(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N(CC1CCN(CC1)CCc1cccc(c1)F)C
• InChI: InChI=1S/C22H33FN2O/c1-3-5-19-15-21(19)22(26)24(2)16-18-9-12-25(13-10-18)11-8-17-6-4-7-20(23)14-17/h4,6-7,14,18-19,21H,3,5,8-13,15-16H2,1-2H3/t19-,21+/m0/s1
• InChIKey: UNAYEDUJUMUYRP-PZJWPPBQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0870771
• LogD (pH = 7.4): 2.8254278
• Log P: 4.0162597
• 摩尔折射率: 105.2622 cm^3
• 极化性: 40.642006 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: 3.88
• LOG S: -4.45
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6