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

• ChemBase编号: 450539
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: n1n(c(cc1C)C)CCCN(C(=O)C1CN(C(=O)CC1)CCCc1ccccc1)C
• Canonical SMILES: Cc1cc(n(n1)CCCN(C(=O)C1CCC(=O)N(C1)CCCc1ccccc1)C)C
• InChI: InChI=1S/C24H34N4O2/c1-19-17-20(2)28(25-19)16-8-14-26(3)24(30)22-12-13-23(29)27(18-22)15-7-11-21-9-5-4-6-10-21/h4-6,9-10,17,22H,7-8,11-16,18H2,1-3H3
• InChIKey: LKJUFXJSEFYOHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1828122
• LogD (pH = 7.4): 2.1858335
• Log P: 2.185872
• 摩尔折射率: 131.0247 cm^3
• 极化性: 45.881886 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 3.01
• LOG S: -4.87
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 9