N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 427272
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C23H32N4O3/c1-5-27-17(3)21(16(2)25-27)14-24-23(29)19-8-11-22(28)26(15-19)13-12-18-6-9-20(30-4)10-7-18/h6-7,9-10,19H,5,8,11-15H2,1-4H3,(H,24,29)
• InChIKey: TZKBWHGXCQQDMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.372329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5776112
• LogD (pH = 7.4): 1.579532
• Log P: 1.5795566
• 摩尔折射率: 128.397 cm^3
• 极化性: 44.63992 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.81
• LOG S: -4.35
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6