1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-N,N-diethylpiperidine-4-carboxamide

• ChemBase编号: 400992
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CCC(C(=O)N(CC)CC)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C(=O)c1nnn(c1)C1CCCCCC1)CC
• InChI: InChI=1S/C20H33N5O2/c1-3-23(4-2)19(26)16-11-13-24(14-12-16)20(27)18-15-25(22-21-18)17-9-7-5-6-8-10-17/h15-17H,3-14H2,1-2H3
• InChIKey: FCDBJYCHCIFENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)-N,N-diethylpiperidine-4-carboxamide
• IUPAC传统名: 1-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)-N,N-diethylpiperidine-4-carboxamide
• 别名: 1-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]-N,N-diethyl-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3750474
• LogD (pH = 7.4): 2.3750482
• Log P: 2.3750482
• 摩尔折射率: 116.9281 cm^3
• 极化性: 40.10432 Å^3
• 极化表面积: 71.33 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -4.52
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 3