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

• ChemBase编号: 654033
• 分子式: C24H38N2O
• 平均质量: 370.57132
• 单一同位素质量: 370.29841385
• SMILES: [C@@H]1(C(=O)N(CC2CCN(CCc3c(C)cccc3)CC2)CC)C[C@@H]1CCC
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)N(CC1CCN(CC1)CCc1ccccc1C)CC
• InChI: InChI=1S/C24H38N2O/c1-4-8-22-17-23(22)24(27)26(5-2)18-20-11-14-25(15-12-20)16-13-21-10-7-6-9-19(21)3/h6-7,9-10,20,22-23H,4-5,8,11-18H2,1-3H3/t22-,23+/m0/s1
• InChIKey: IRSMNIUGZNMUCS-XZOQPEGZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.4241124
• LogD (pH = 7.4): 2.8630207
• Log P: 4.743787
• 摩尔折射率: 114.8356 cm^3
• 极化性: 44.63373 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.71
• LOG S: -4.84
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6