1-(1-cycloheptylpiperidin-4-yl)-N-(2-hydroxyethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 451080
• 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)C1CCCCCC1)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)C1CCN(CC1)C1CCCCCC1)C
• InChI: InChI=1S/C18H31N5O2/c1-21(12-13-24)18(25)17-14-23(20-19-17)16-8-10-22(11-9-16)15-6-4-2-3-5-7-15/h14-16,24H,2-13H2,1H3
• InChIKey: DOVGCNBFGXKWSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.574155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1842124
• LogD (pH = 7.4): -1.361062
• Log P: 1.2846161
• 摩尔折射率: 109.1768 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.68
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 5