N-methyl-6-oxo-1-(3-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 714418
• 分子式: C24H32N4O2
• 平均质量: 408.53648
• 单一同位素质量: 408.25252628
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)C1CN(C(=O)CC1)CCCc1ccccc1)C
• Canonical SMILES: O=C(N(Cc1n[nH]c2c1CCCC2)C)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C24H32N4O2/c1-27(17-22-20-11-5-6-12-21(20)25-26-22)24(30)19-13-14-23(29)28(16-19)15-7-10-18-8-3-2-4-9-18/h2-4,8-9,19H,5-7,10-17H2,1H3,(H,25,26)
• InChIKey: OHLMVCJJTBNGDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)piperidine-3-carboxamide
• 别名: N-methyl-6-oxo-1-(3-phenylpropyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.421136
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8917646
• LogD (pH = 7.4): 2.8918753
• Log P: 2.8918767
• 摩尔折射率: 118.7172 cm^3
• 极化性: 45.152794 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.58
• LOG S: -4.77
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 7