1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 355679
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCCc2cnccc2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1cccnc1
• InChI: InChI=1S/C25H35N5O/c1-20-4-2-6-23(28-20)19-29-14-10-24(11-15-29)30-16-8-22(9-17-30)25(31)27-13-7-21-5-3-12-26-18-21/h2-6,12,18,22,24H,7-11,13-17,19H2,1H3,(H,27,31)
• InChIKey: UAUSZZJUKXZIIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(pyridin-3-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[2-(3-pyridinyl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.67699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8845978
• LogD (pH = 7.4): -1.18248
• Log P: 1.2219243
• 摩尔折射率: 124.2757 cm^3
• 极化性: 48.481873 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: 0.34
• LOG S: -3.26
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7