N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 315805
• 分子式: C21H36N6O
• 平均质量: 388.55014
• 单一同位素质量: 388.2950598
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCC1(N2CCCCC2)CCCCC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C21H36N6O/c28-20(19-16-27(25-24-19)15-18-8-7-11-22-14-18)23-17-21(9-3-1-4-10-21)26-12-5-2-6-13-26/h16,18,22H,1-15,17H2,(H,23,28)
• InChIKey: UFMMRJIJVNKRGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[1-(piperidin-1-yl)cyclohexyl]methyl}-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727438
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.30866
• LogD (pH = 7.4): -2.3581195
• Log P: 2.059788
• 摩尔折射率: 122.862 cm^3
• 极化性: 43.04051 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.49
• LOG S: -4.16
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 6