N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 386269
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: Cc1cc(n(n1)CCCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H32N4O2/c1-18-16-19(2)27(25-18)15-7-13-24-23(29)21-11-12-22(28)26(17-21)14-6-10-20-8-4-3-5-9-20/h3-5,8-9,16,21H,6-7,10-15,17H2,1-2H3,(H,24,29)
• InChIKey: FJRLFHDXHFFGHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.662819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9591365
• LogD (pH = 7.4): 1.9621574
• Log P: 1.962196
• 摩尔折射率: 126.128 cm^3
• 极化性: 44.0404 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -5.26
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 9