N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide

• ChemBase编号: 635726
• 分子式: C19H30N4O3
• 平均质量: 362.4665
• 单一同位素质量: 362.23179084
• SMILES: c1(n[nH]c2c1CCCCC2)CN(C(=O)C1CCN(C(=O)COC)CC1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• InChI: InChI=1S/C19H30N4O3/c1-22(12-17-15-6-4-3-5-7-16(15)20-21-17)19(25)14-8-10-23(11-9-14)18(24)13-26-2/h14H,3-13H2,1-2H3,(H,20,21)
• InChIKey: IKQKGBFOSGFHEG-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}-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-1-(2-methoxyacetyl)-N-methylpiperidine-4-carboxamide
• 别名: N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-1-(methoxyacetyl)-N-methyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7273958
• LogD (pH = 7.4): 0.7275065
• Log P: 0.72750795
• 摩尔折射率: 100.6027 cm^3
• 极化性: 38.127586 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.88
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 5