1-(3-chloro-5-methoxybenzoyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase编号: 404074
• 分子式: C14H18ClNO4
• 平均质量: 299.75002
• 单一同位素质量: 299.09243574
• SMILES: C(=O)(c1cc(cc(c1)OC)Cl)N1CCC(CC1)(O)CO
• Canonical SMILES: COc1cc(Cl)cc(c1)C(=O)N1CCC(CC1)(O)CO
• InChI: InChI=1S/C14H18ClNO4/c1-20-12-7-10(6-11(15)8-12)13(18)16-4-2-14(19,9-17)3-5-16/h6-8,17,19H,2-5,9H2,1H3
• InChIKey: PFXYUUYWVBXQAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-5-methoxybenzoyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC传统名: 1-(3-chloro-5-methoxybenzoyl)-4-(hydroxymethyl)piperidin-4-ol
• 别名: 1-(3-chloro-5-methoxybenzoyl)-4-(hydroxymethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.806444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.26933783
• LogD (pH = 7.4): 0.26933777
• Log P: 0.26933795
• 摩尔折射率: 76.104 cm^3
• 极化性: 29.199032 Å^3
• 极化表面积: 70.0 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: 4
• 质子供体: 2
• Log P: 0.98
• LOG S: -2.22
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 3