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

• ChemBase编号: 386593
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(C2CCN(CC2)Cc2ccc(cc2)CC)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: CCc1ccc(cc1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H36N4O/c1-2-21-5-7-22(8-6-21)20-29-14-11-25(12-15-29)30-16-9-24(10-17-30)26(31)28-19-23-4-3-13-27-18-23/h3-8,13,18,24-25H,2,9-12,14-17,19-20H2,1H3,(H,28,31)
• InChIKey: OUFZAFFQQOITOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.267869
• LogD (pH = 7.4): 0.2045649
• Log P: 2.8960836
• 摩尔折射率: 127.2505 cm^3
• 极化性: 49.393967 Å^3
• 极化表面积: 48.47 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.67
• 极化表面积: 48.47 Å^2