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

• ChemBase编号: 359488
• 分子式: C20H29N7O
• 平均质量: 383.49056
• 单一同位素质量: 383.24335858
• SMILES: n1n(cc(n1)CN1CCCCCC1)C1CCN(c2c(C(=O)N)cccn2)CC1
• Canonical SMILES: NC(=O)c1cccnc1N1CCC(CC1)n1nnc(c1)CN1CCCCCC1
• InChI: InChI=1S/C20H29N7O/c21-19(28)18-6-5-9-22-20(18)26-12-7-17(8-13-26)27-15-16(23-24-27)14-25-10-3-1-2-4-11-25/h5-6,9,15,17H,1-4,7-8,10-14H2,(H2,21,28)
• InChIKey: CJPLCSCZMPZPDD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.748181
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.77202576
• LogD (pH = 7.4): 1.0563579
• Log P: 1.4833852
• 摩尔折射率: 121.2665 cm^3
• 极化性: 41.02727 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: 1.44
• LOG S: -3.22
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5