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

• ChemBase编号: 560703
• 分子式: C22H29N5O2
• 平均质量: 395.49796
• 单一同位素质量: 395.23212519
• SMILES: N1(CC(C(=O)NCc2c(n3ncnc3)cccc2)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C22H29N5O2/c28-21-12-11-18(14-26(21)19-8-3-1-2-4-9-19)22(29)24-13-17-7-5-6-10-20(17)27-16-23-15-25-27/h5-7,10,15-16,18-19H,1-4,8-9,11-14H2,(H,24,29)
• InChIKey: RLPXZTICOQQVIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.388794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2515345
• LogD (pH = 7.4): 2.2516308
• Log P: 2.251632
• 摩尔折射率: 112.324 cm^3
• 极化性: 43.260906 Å^3
• 极化表面积: 80.12 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: 1
• Log P: 3.02
• LOG S: -3.86
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 5