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

• ChemBase编号: 373362
• 分子式: C22H33N7O
• 平均质量: 411.54372
• 单一同位素质量: 411.27465871
• SMILES: n1c(n(nc1)C)CCNC(=O)C1CN(C2CCN(Cc3cnccc3)CC2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NCCc1ncnn1C
• InChI: InChI=1S/C22H33N7O/c1-27-21(25-17-26-27)6-10-24-22(30)19-5-3-11-29(16-19)20-7-12-28(13-8-20)15-18-4-2-9-23-14-18/h2,4,9,14,17,19-20H,3,5-8,10-13,15-16H2,1H3,(H,24,30)
• InChIKey: MOTAHOPTPORWDZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.542204
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.437097
• LogD (pH = 7.4): -2.571497
• Log P: 0.14552057
• 摩尔折射率: 129.5582 cm^3
• 极化性: 45.29462 Å^3
• 极化表面积: 79.18 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: 6
• 质子供体: 1
• Log P: -0.39
• LOG S: -1.88
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7