1-(3-chlorobenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 837650
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)c1cc(Cl)ccc1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C18H19ClN2O2/c1-13-5-6-16(20-12-13)18(23)7-9-21(10-8-18)17(22)14-3-2-4-15(19)11-14/h2-6,11-12,23H,7-10H2,1H3
• InChIKey: NYKVCPPYLNYQOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorobenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(3-chlorobenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 1-(3-chlorobenzoyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397561
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4045935
• LogD (pH = 7.4): 2.5214503
• Log P: 2.5231836
• 摩尔折射率: 90.4734 cm^3
• 极化性: 34.58939 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: 1.54
• LOG S: -2.93
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 2