(1R,2S)-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-propylcyclopropane-1-carboxamide

• ChemBase编号: 500078
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: [C@H]1(C[C@@H]1CCC)C(=O)NCc1c(N2CCN(c3c(OC)cccc3)CC2)nccc1
• Canonical SMILES: CCC[C@H]1C[C@H]1C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C24H32N4O2/c1-3-7-18-16-20(18)24(29)26-17-19-8-6-11-25-23(19)28-14-12-27(13-15-28)21-9-4-5-10-22(21)30-2/h4-6,8-11,18,20H,3,7,12-17H2,1-2H3,(H,26,29)/t18-,20+/m0/s1
• InChIKey: JOQCKQFZMUZZRU-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.288685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.259281
• LogD (pH = 7.4): 3.9161897
• Log P: 3.939211
• 摩尔折射率: 120.722 cm^3
• 极化性: 45.66776 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 2.89
• LOG S: -4.65
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8