1-{1-[(2-ethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide

• ChemBase编号: 572635
• 分子式: C23H37N3O2
• 平均质量: 387.55878
• 单一同位素质量: 387.28857744
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(Cc2c(CC)cccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1CC
• InChI: InChI=1S/C23H37N3O2/c1-3-19-7-4-5-8-20(19)17-25-14-10-22(11-15-25)26-13-6-9-21(18-26)23(27)24-12-16-28-2/h4-5,7-8,21-22H,3,6,9-18H2,1-2H3,(H,24,27)
• InChIKey: MICNIXVVKDMLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2-ethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2-ethylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)piperidine-3-carboxamide
• 别名: 1'-(2-ethylbenzyl)-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.901536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8950567
• LogD (pH = 7.4): -0.55428964
• Log P: 2.4982147
• 摩尔折射率: 115.6843 cm^3
• 极化性: 45.058857 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.38
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 8