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

• ChemBase编号: 434113
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)NC2CCCCCC2)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C17H29N5O2/c23-12-9-15-13-22(20-19-15)16-7-10-21(11-8-16)17(24)18-14-5-3-1-2-4-6-14/h13-14,16,23H,1-12H2,(H,18,24)
• InChIKey: QPUUPFHONLNKFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.938654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95903045
• LogD (pH = 7.4): 0.95903504
• Log P: 0.9590351
• 摩尔折射率: 103.2224 cm^3
• 极化性: 35.34494 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.06
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4