1-(cyclohexylmethyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 606981
• 分子式: C20H32N4O3
• 平均质量: 376.49308
• 单一同位素质量: 376.2474409
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n[nH]c(c2)COC)C)C1)CC1CCCCC1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCC(=O)N(C1)CC1CCCCC1)C
• InChI: InChI=1S/C20H32N4O3/c1-23(13-17-10-18(14-27-2)22-21-17)20(26)16-8-9-19(25)24(12-16)11-15-6-4-3-5-7-15/h10,15-16H,3-9,11-14H2,1-2H3,(H,21,22)
• InChIKey: HLTTYNOXRGDLPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.776047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1278486
• LogD (pH = 7.4): 1.1278688
• Log P: 1.127887
• 摩尔折射率: 104.4245 cm^3
• 极化性: 40.112015 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -3.14
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6