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

• ChemBase编号: 782627
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: c1(CN(C(=O)C2CN(C(=O)CC2)CC2CCCCC2)C)c([nH]nc1C)C
• Canonical SMILES: CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H32N4O2/c1-14-18(15(2)22-21-14)13-23(3)20(26)17-9-10-19(25)24(12-17)11-16-7-5-4-6-8-16/h16-17H,4-13H2,1-3H3,(H,21,22)
• InChIKey: SRSFZYCNSYBVLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042766
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5787499
• LogD (pH = 7.4): 1.5815332
• Log P: 1.5815688
• 摩尔折射率: 103.2433 cm^3
• 极化性: 39.24868 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.5
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5