N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 598624
• 分子式: C21H31N7O
• 平均质量: 397.51714
• 单一同位素质量: 397.25900865
• SMILES: n1c(n[nH]c1C)CNC(=O)C1CN(C2CCN(CC2)Cc2ccncc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C21H31N7O/c1-16-24-20(26-25-16)13-23-21(29)18-3-2-10-28(15-18)19-6-11-27(12-7-19)14-17-4-8-22-9-5-17/h4-5,8-9,18-19H,2-3,6-7,10-15H2,1H3,(H,23,29)(H,24,25,26)
• InChIKey: OWDJKIWWHIVVAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -4.3647065
• LogD (pH = 7.4): -2.2198806
• Log P: -0.7854028
• 摩尔折射率: 114.2672 cm^3
• 极化性: 43.454636 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 8.97068
• 质子受体: 6

Provided by Chembridge

• 质子供体: 2
• Log P: -0.43
• LOG S: -1.74
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6