1-[4-(4-methoxyphenyl)butanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 462034
• 分子式: C20H27NO4
• 平均质量: 345.43268
• 单一同位素质量: 345.19400835
• SMILES: C1(C(=O)O)(CN(C(=O)CCCc2ccc(cc2)OC)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C20H27NO4/c1-3-12-20(19(23)24)13-5-14-21(15-20)18(22)7-4-6-16-8-10-17(25-2)11-9-16/h3,8-11H,1,4-7,12-15H2,2H3,(H,23,24)
• InChIKey: ORWCTPSETCLNPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)butanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[4-(4-methoxyphenyl)butanoyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[4-(4-methoxyphenyl)butanoyl]piperidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.4403048
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2585306
• LogD (pH = 7.4): 0.49644
• Log P: 3.3530514
• 摩尔折射率: 96.6214 cm^3
• 极化性: 37.537514 Å^3
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -4.77
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 8