1-cycloheptyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide

• ChemBase编号: 383662
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: N1(CC(C(=O)NCc2n(cnn2)CCC)CCC1=O)C1CCCCCC1
• Canonical SMILES: CCCn1cnnc1CNC(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H31N5O2/c1-2-11-23-14-21-22-17(23)12-20-19(26)15-9-10-18(25)24(13-15)16-7-5-3-4-6-8-16/h14-16H,2-13H2,1H3,(H,20,26)
• InChIKey: WGQFAEHIYNUKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-6-oxo-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
• 别名: 1-cycloheptyl-6-oxo-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.496695
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9494655
• LogD (pH = 7.4): 0.9495826
• Log P: 0.94958436
• 摩尔折射率: 101.4555 cm^3
• 极化性: 38.47183 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -3.71
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4