1-(3,5-dichloro-4-methylbenzoyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 322393
• 分子式: C17H19Cl2N3O2
• 平均质量: 368.25766
• 单一同位素质量: 367.08543222
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCC(CC1)(Cn1cncc1)O
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C17H19Cl2N3O2/c1-12-14(18)8-13(9-15(12)19)16(23)22-5-2-17(24,3-6-22)10-21-7-4-20-11-21/h4,7-9,11,24H,2-3,5-6,10H2,1H3
• InChIKey: NDHCVRKNQCVLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(1H-imidazol-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(imidazol-1-ylmethyl)piperidin-4-ol
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(1H-imidazol-1-ylmethyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.251577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6112357
• LogD (pH = 7.4): 2.0757267
• Log P: 2.1415043
• 摩尔折射率: 95.135 cm^3
• 极化性: 36.01189 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.52
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3