2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide

• ChemBase编号: 408227
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1(c(nnc1C1CCN(c2cc(C(=O)N)ccn2)CC1)CN1CCCCC1)C
• Canonical SMILES: NC(=O)c1ccnc(c1)N1CCC(CC1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C20H29N7O/c1-25-18(14-26-9-3-2-4-10-26)23-24-20(25)15-6-11-27(12-7-15)17-13-16(19(21)28)5-8-22-17/h5,8,13,15H,2-4,6-7,9-12,14H2,1H3,(H2,21,28)
• InChIKey: WSSJPYCDHAWCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• IUPAC传统名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine-4-carboxamide
• 别名: 2-{4-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.856325
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82537407
• LogD (pH = 7.4): 0.57626384
• Log P: 0.7111657
• 摩尔折射率: 112.0379 cm^3
• 极化性: 40.953625 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.94
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5