1-{1-[1-(pyridin-2-yl)propan-2-yl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 603154
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: N1(C(Cc2ncccc2)C)CCC(N2CCC(C(=O)NCc3cnccc3)CC2)CC1
• Canonical SMILES: CC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C25H35N5O/c1-20(17-23-6-2-3-12-27-23)29-15-9-24(10-16-29)30-13-7-22(8-14-30)25(31)28-19-21-5-4-11-26-18-21/h2-6,11-12,18,20,22,24H,7-10,13-17,19H2,1H3,(H,28,31)
• InChIKey: NALSPWWOPASWLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.7326965
• LogD (pH = 7.4): -1.1648571
• Log P: 1.4554807
• 摩尔折射率: 124.0474 cm^3
• 极化性: 48.482147 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.73
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7