1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 414837
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(nnn(c1)C1CCN(CC1)CC1CCCCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)CC1CCCCC1)C
• InChI: InChI=1S/C18H31N5O2/c1-21(11-12-24)18(25)17-14-23(20-19-17)16-7-9-22(10-8-16)13-15-5-3-2-4-6-15/h14-16,24H,2-13H2,1H3
• InChIKey: PRXGACBCZXNWLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[1-(cyclohexylmethyl)piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-[1-(cyclohexylmethyl)-4-piperidinyl]-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.574154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2952995
• LogD (pH = 7.4): -1.3099356
• Log P: 1.1550602
• 摩尔折射率: 109.3066 cm^3
• 极化性: 37.35684 Å^3
• 极化表面积: 74.49 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.76
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6