N-cyclohexyl-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase编号: 597475
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1nc(cn1C1CCN(C(=O)NC2CCCCC2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1ccccn1)NC1CCCCC1
• InChI: InChI=1S/C19H26N6O/c26-19(21-15-6-2-1-3-7-15)24-12-9-16(10-13-24)25-14-18(22-23-25)17-8-4-5-11-20-17/h4-5,8,11,14-16H,1-3,6-7,9-10,12-13H2,(H,21,26)
• InChIKey: IKEWYCBMAKLLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-4-[4-(pyridin-2-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• IUPAC传统名: N-cyclohexyl-4-[4-(pyridin-2-yl)-1,2,3-triazol-1-yl]piperidine-1-carboxamide
• 别名: N-cyclohexyl-4-(4-pyridin-2-yl-1H-1,2,3-triazol-1-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.113246
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1645775
• LogD (pH = 7.4): 2.164585
• Log P: 2.164585
• 摩尔折射率: 109.8636 cm^3
• 极化性: 39.308018 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 3