1-[(4-chlorophenyl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 324309
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n(ccn2)C)C)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CN1CC(CCC1=O)C(=O)N(Cc1nccn1C)C
• InChI: InChI=1S/C19H23ClN4O2/c1-22-10-9-21-17(22)13-23(2)19(26)15-5-8-18(25)24(12-15)11-14-3-6-16(20)7-4-14/h3-4,6-7,9-10,15H,5,8,11-13H2,1-2H3
• InChIKey: OUTGFBYFDSXVFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7901957
• LogD (pH = 7.4): 1.3213792
• Log P: 1.3390603
• 摩尔折射率: 100.6656 cm^3
• 极化性: 38.647095 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 0.96
• LOG S: -2.75
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5