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

• ChemBase编号: 392289
• 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)NCCc2ccncc2)CC1
• Canonical SMILES: Cc1cccc(n1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C25H35N5O/c1-20-3-2-4-23(28-20)19-29-15-10-24(11-16-29)30-17-8-22(9-18-30)25(31)27-14-7-21-5-12-26-13-6-21/h2-6,12-13,22,24H,7-11,14-19H2,1H3,(H,27,31)
• InChIKey: MFXLFYYQPPKMFJ-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-4-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}-N-[2-(pyridin-4-yl)ethyl]piperidine-4-carboxamide
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-N-[2-(4-pyridinyl)ethyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.675777
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9100013
• LogD (pH = 7.4): -1.1829107
• Log P: 1.2219243
• 摩尔折射率: 124.2757 cm^3
• 极化性: 48.481712 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