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

• ChemBase编号: 357856
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: n1n(c(cc1C)C)CCCNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C23H32N4O3/c1-17-15-18(2)27(25-17)13-4-12-24-23(29)20-7-10-22(28)26(16-20)14-11-19-5-8-21(30-3)9-6-19/h5-6,8-9,15,20H,4,7,10-14,16H2,1-3H3,(H,24,29)
• InChIKey: VDHGRBYGTXIWTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3568965
• LogD (pH = 7.4): 1.3599174
• Log P: 1.359956
• 摩尔折射率: 127.9902 cm^3
• 极化性: 44.722816 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.74
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8