4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-methoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 616225
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)N1CCC(CC1)c1nccn1CCN(C)C
• InChI: InChI=1S/C20H29N5O2/c1-23(2)14-15-24-13-10-21-19(24)16-8-11-25(12-9-16)20(26)22-17-6-4-5-7-18(17)27-3/h4-7,10,13,16H,8-9,11-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: OWBYBSLCFRNBJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-methoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-methoxyphenyl)piperidine-1-carboxamide
• 别名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-methoxyphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.8854265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8124225
• LogD (pH = 7.4): 0.1525029
• Log P: 1.683709
• 摩尔折射率: 107.9618 cm^3
• 极化性: 40.72048 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.85
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 6