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

• ChemBase编号: 673261
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCC(C(=O)N(Cc2n(ccn2)CC)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)N(Cc1nccn1CC)C
• InChI: InChI=1S/C21H28N4O3/c1-4-24-11-10-22-19(24)15-23(2)21(27)17-8-9-20(26)25(14-17)13-16-6-5-7-18(12-16)28-3/h5-7,10-12,17H,4,8-9,13-15H2,1-3H3
• InChIKey: QMFQXSPZWVXCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-[(1-ethylimidazol-2-yl)methyl]-1-[(3-methoxyphenyl)methyl]-N-methyl-6-oxopiperidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(3-methoxybenzyl)-N-methyl-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39972603
• LogD (pH = 7.4): 0.9174852
• Log P: 0.93415236
• 摩尔折射率: 107.0726 cm^3
• 极化性: 41.125244 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 0.81
• LOG S: -2.69
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7