1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 507237
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2c(ccc(c2)C)C)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cc(C)ccc1C)NCc1ccccn1
• InChI: InChI=1S/C26H36N4O/c1-20-8-9-21(2)23(16-20)18-29-14-10-25(11-15-29)30-13-5-6-22(19-30)26(31)28-17-24-7-3-4-12-27-24/h3-4,7-9,12,16,22,25H,5-6,10-11,13-15,17-19H2,1-2H3,(H,28,31)
• InChIKey: KTRGUMHAZGAPGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(2,5-dimethylbenzyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.388933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2396064
• LogD (pH = 7.4): 0.14900279
• Log P: 3.2023156
• 摩尔折射率: 127.0145 cm^3
• 极化性: 49.3164 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.39
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6