N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 509553
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1CN(C(=O)CC1)CCc1ncccc1)C
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CCc1ccccn1)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C23H31N5O2/c1-27(16-21-19-8-3-2-4-9-20(19)25-26-21)23(30)17-10-11-22(29)28(15-17)14-12-18-7-5-6-13-24-18/h5-7,13,17H,2-4,8-12,14-16H2,1H3,(H,25,26)
• InChIKey: KNAZWLQHCQJYEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-6-oxo-1-[2-(pyridin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-6-oxo-1-[2-(2-pyridinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6599427
• LogD (pH = 7.4): 1.7034419
• Log P: 1.7040278
• 摩尔折射率: 115.9825 cm^3
• 极化性: 44.261066 Å^3
• 极化表面积: 82.19 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: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -4.34
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 6