1-cyclohexanecarbonyl-N-[2-(piperidin-1-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase编号: 830476
• 分子式: C19H33N3O2
• 平均质量: 335.48422
• 单一同位素质量: 335.25727731
• SMILES: N1(C(=O)C2CCCCC2)C(C(=O)NCCN2CCCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)NCCN1CCCCC1)C1CCCCC1
• InChI: InChI=1S/C19H33N3O2/c23-18(20-11-15-21-12-5-2-6-13-21)17-10-7-14-22(17)19(24)16-8-3-1-4-9-16/h16-17H,1-15H2,(H,20,23)
• InChIKey: ZQFXTEQICNMPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexanecarbonyl-N-[2-(piperidin-1-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-cyclohexanecarbonyl-N-[2-(piperidin-1-yl)ethyl]pyrrolidine-2-carboxamide
• 别名: 1-(cyclohexylcarbonyl)-N-(2-piperidin-1-ylethyl)pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.739859
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77950406
• LogD (pH = 7.4): 0.9935683
• Log P: 1.9120471
• 摩尔折射率: 95.7124 cm^3
• 极化性: 37.481728 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 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: -4.11
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5