1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 563648
• 分子式: C18H22ClNO5
• 平均质量: 367.82398
• 单一同位素质量: 367.11865049
• SMILES: C1(C(=O)O)(CN(Cc2c(OCC(=O)O)ccc(c2)Cl)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1cc(Cl)ccc1OCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H22ClNO5/c1-2-6-18(17(23)24)7-3-8-20(12-18)10-13-9-14(19)4-5-15(13)25-11-16(21)22/h2,4-5,9H,1,3,6-8,10-12H2,(H,21,22)(H,23,24)
• InChIKey: FOSQMQCPFTWZDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[2-(carboxymethoxy)-5-chlorophenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[2-(carboxymethoxy)-5-chlorobenzyl]piperidine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.45

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 2.9993002
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.4038666
• LogD (pH = 7.4): -2.8801584
• Log P: 0.19740495
• 摩尔折射率: 93.9283 cm^3
• 极化性: 36.610485 Å^3
• 极化表面积: 87.07 Å^2