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

• ChemBase编号: 468568
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCN(C)C)CC1)Nc1c(C)cccc1
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)Nc1ccccc1C)C
• InChI: InChI=1S/C20H29N5O/c1-16-6-4-5-7-18(16)22-20(26)25-11-8-17(9-12-25)19-21-10-13-24(19)15-14-23(2)3/h4-7,10,13,17H,8-9,11-12,14-15H2,1-3H3,(H,22,26)
• InChIKey: LOYKTHOXWQXHLU-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-methylphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-{1-[2-(dimethylamino)ethyl]imidazol-2-yl}-N-(2-methylphenyl)piperidine-1-carboxamide
• 别名: 4-{1-[2-(dimethylamino)ethyl]-1H-imidazol-2-yl}-N-(2-methylphenyl)-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.609064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1413339
• LogD (pH = 7.4): 0.82359993
• Log P: 2.3548017
• 摩尔折射率: 106.5398 cm^3
• 极化性: 39.964756 Å^3
• 极化表面积: 53.4 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: 1
• Log P: 1.66
• LOG S: -3.21
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5