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

• ChemBase编号: 731821
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: c1(nnn(c1)C1CN(C2CCCCCC2)CCC1)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nnn(c1)C1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C17H29N5O2/c23-11-9-18-17(24)16-13-22(20-19-16)15-8-5-10-21(12-15)14-6-3-1-2-4-7-14/h13-15,23H,1-12H2,(H,18,24)
• InChIKey: NIYLFWZJPJFLGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.698387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9110279
• LogD (pH = 7.4): -0.79938215
• Log P: 1.4247793
• 摩尔折射率: 104.0593 cm^3
• 极化性: 35.52133 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 2.28
• LOG S: -3.35
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 5