4-(4-chlorophenoxy)-1-[(3-methylphenyl)methyl]piperidine-4-carboxylic acid

• ChemBase编号: 394686
• 分子式: C20H22ClNO3
• 平均质量: 359.84658
• 单一同位素质量: 359.12882125
• SMILES: C1(C(=O)O)(Oc2ccc(Cl)cc2)CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Clc1ccc(cc1)OC1(CCN(CC1)Cc1cccc(c1)C)C(=O)O
• InChI: InChI=1S/C20H22ClNO3/c1-15-3-2-4-16(13-15)14-22-11-9-20(10-12-22,19(23)24)25-18-7-5-17(21)6-8-18/h2-8,13H,9-12,14H2,1H3,(H,23,24)
• InChIKey: RQFDVTGBNCVXCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenoxy)-1-[(3-methylphenyl)methyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(4-chlorophenoxy)-1-[(3-methylphenyl)methyl]piperidine-4-carboxylic acid
• 别名: 4-(4-chlorophenoxy)-1-(3-methylbenzyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.238463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6584754
• LogD (pH = 7.4): 1.6463869
• Log P: 1.6594254
• 摩尔折射率: 98.5553 cm^3
• 极化性: 38.418797 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -5.75
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5