1-cycloheptyl-N-methyl-6-oxo-N-[2-(1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 331840
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)N(CCc2c[nH]nc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C19H30N4O2/c1-22(11-10-15-12-20-21-13-15)19(25)16-8-9-18(24)23(14-16)17-6-4-2-3-5-7-17/h12-13,16-17H,2-11,14H2,1H3,(H,20,21)
• InChIKey: KBEYVYCTIMCCGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6687131
• LogD (pH = 7.4): 1.6688526
• Log P: 1.6688545
• 摩尔折射率: 98.1273 cm^3
• 极化性: 37.56891 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.25
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5