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

• ChemBase编号: 330745
• 分子式: C16H20ClNO2
• 平均质量: 293.7885
• 单一同位素质量: 293.11825657
• SMILES: C1(C(=O)O)(CN(Cc2c(Cl)cccc2)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccccc1Cl)C(=O)O
• InChI: InChI=1S/C16H20ClNO2/c1-2-8-16(15(19)20)9-5-10-18(12-16)11-13-6-3-4-7-14(13)17/h2-4,6-7H,1,5,8-12H2,(H,19,20)
• InChIKey: DHRDWIKGXZEUFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5552409
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1566327
• LogD (pH = 7.4): 1.1530329
• Log P: 1.1591998
• 摩尔折射率: 81.3805 cm^3
• 极化性: 31.673512 Å^3
• 极化表面积: 40.54 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: 3
• 质子供体: 1
• Log P: 3.71
• LOG S: -6.58
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 5