N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-1-ethylpiperidine-2-carboxamide

• ChemBase编号: 824273
• 分子式: C20H30ClN3O
• 平均质量: 363.9247
• 单一同位素质量: 363.20774028
• SMILES: C(=O)(C1N(CC)CCCC1)NC1CCN(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CCN1CCCCC1C(=O)NC1CCN(CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H30ClN3O/c1-2-24-12-6-5-9-19(24)20(25)22-17-10-13-23(14-11-17)15-16-7-3-4-8-18(16)21/h3-4,7-8,17,19H,2,5-6,9-15H2,1H3,(H,22,25)
• InChIKey: TYXSSIRAQISYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-1-ethylpiperidine-2-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]piperidin-4-yl}-1-ethylpiperidine-2-carboxamide
• 别名: N-[1-(2-chlorobenzyl)piperidin-4-yl]-1-ethylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.97059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7159423
• LogD (pH = 7.4): 1.7380992
• Log P: 2.8593404
• 摩尔折射率: 104.296 cm^3
• 极化性: 40.776188 Å^3
• 极化表面积: 35.58 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: 2.78
• LOG S: -4.23
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5