N-(4-chloro-2-methylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide

• ChemBase编号: 818063
• 分子式: C19H25ClN4O2
• 平均质量: 376.8804
• 单一同位素质量: 376.16660374
• SMILES: C(=O)(N1CCC(c2n(ccn2)CCOC)CC1)Nc1c(cc(cc1)Cl)C
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)Nc1ccc(cc1C)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-14-13-16(20)3-4-17(14)22-19(25)24-8-5-15(6-9-24)18-21-7-10-23(18)11-12-26-2/h3-4,7,10,13,15H,5-6,8-9,11-12H2,1-2H3,(H,22,25)
• InChIKey: STCXVGZTXAGVRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-methylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(4-chloro-2-methylphenyl)-4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carboxamide
• 别名: N-(4-chloro-2-methylphenyl)-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.570046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.220812
• LogD (pH = 7.4): 2.8637266
• Log P: 2.8932264
• 摩尔折射率: 104.369 cm^3
• 极化性: 39.176235 Å^3
• 极化表面积: 59.39 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: 2.43
• LOG S: -4.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5