1-[(4-chlorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide

• ChemBase编号: 487410
• 分子式: C20H25ClN4O3
• 平均质量: 404.8905
• 单一同位素质量: 404.16151836
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n[nH]c(c2)COC)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H25ClN4O3/c1-24(12-17-9-18(13-28-2)23-22-17)20(27)15-5-8-19(26)25(11-15)10-14-3-6-16(21)7-4-14/h3-4,6-7,9,15H,5,8,10-13H2,1-2H3,(H,22,23)
• InChIKey: VOXCUUUJBHDIAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-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): 1.3420833
• LogD (pH = 7.4): 1.3421032
• Log P: 1.3421216
• 摩尔折射率: 108.0969 cm^3
• 极化性: 41.269257 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: 1.21
• LOG S: -3.45
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6