1-(3,5-dichloro-4-methylbenzoyl)-4-(pyridin-3-yl)piperidin-4-ol

• ChemBase编号: 580405
• 分子式: C18H18Cl2N2O2
• 平均质量: 365.25372
• 单一同位素质量: 364.07453319
• SMILES: C(=O)(c1cc(c(c(c1)Cl)C)Cl)N1CCC(CC1)(c1cnccc1)O
• Canonical SMILES: O=C(c1cc(Cl)c(c(c1)Cl)C)N1CCC(CC1)(O)c1cccnc1
• InChI: InChI=1S/C18H18Cl2N2O2/c1-12-15(19)9-13(10-16(12)20)17(23)22-7-4-18(24,5-8-22)14-3-2-6-21-11-14/h2-3,6,9-11,24H,4-5,7-8H2,1H3
• InChIKey: MPWMMSXFIUREST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(pyridin-3-yl)piperidin-4-ol
• IUPAC传统名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(pyridin-3-yl)piperidin-4-ol
• 别名: 1-(3,5-dichloro-4-methylbenzoyl)-4-(3-pyridinyl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.78553
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6868975
• LogD (pH = 7.4): 2.7406363
• Log P: 2.741378
• 摩尔折射率: 95.6502 cm^3
• 极化性: 36.49368 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.87
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2