1-(3-chlorobenzoyl)-4-phenoxypiperidine-4-carboxylic acid

• ChemBase编号: 689634
• 分子式: C19H18ClNO4
• 平均质量: 359.80352
• 单一同位素质量: 359.09243574
• SMILES: C(=O)(N1CCC(C(=O)O)(CC1)Oc1ccccc1)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)C(=O)N1CCC(CC1)(Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C19H18ClNO4/c20-15-6-4-5-14(13-15)17(22)21-11-9-19(10-12-21,18(23)24)25-16-7-2-1-3-8-16/h1-8,13H,9-12H2,(H,23,24)
• InChIKey: XMCUJSLWGVBUFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorobenzoyl)-4-phenoxypiperidine-4-carboxylic acid
• IUPAC传统名: 1-(3-chlorobenzoyl)-4-phenoxypiperidine-4-carboxylic acid
• 别名: 1-(3-chlorobenzoyl)-4-phenoxypiperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5221848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2632756
• LogD (pH = 7.4): -0.13502017
• Log P: 3.2336247
• 摩尔折射率: 93.8432 cm^3
• 极化性: 36.171894 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.29
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4