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

• ChemBase编号: 571293
• 分子式: C23H32N4O3
• 平均质量: 412.52518
• 单一同位素质量: 412.2474409
• SMILES: N1(C(=O)CCC(C(=O)N(CCCn2nc(cc2C)C)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)N(CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C23H32N4O3/c1-17-14-18(2)27(24-17)13-7-12-25(3)23(29)20-10-11-22(28)26(16-20)15-19-8-5-6-9-21(19)30-4/h5-6,8-9,14,20H,7,10-13,15-16H2,1-4H3
• InChIKey: NZWGJOWEBFQSIP-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-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[(2-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-(2-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2919112
• LogD (pH = 7.4): 1.2949322
• Log P: 1.294971
• 摩尔折射率: 128.1319 cm^3
• 极化性: 44.721024 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.18
• LOG S: -3.9
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7