1-{[(4-methoxyphenyl)methyl]carbamoyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 317494
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: C1(C(=O)O)(CN(C(=O)NCc2ccc(cc2)OC)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)NCc1ccc(cc1)OC)C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-3-9-18(16(21)22)10-4-11-20(13-18)17(23)19-12-14-5-7-15(24-2)8-6-14/h3,5-8H,1,4,9-13H2,2H3,(H,19,23)(H,21,22)
• InChIKey: QVILIHUWSYVHTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(4-methoxyphenyl)methyl]carbamoyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[(4-methoxyphenyl)methyl]carbamoyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-{[(4-methoxybenzyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.3072433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0264095
• LogD (pH = 7.4): -0.7135313
• Log P: 2.244178
• 摩尔折射率: 90.8835 cm^3
• 极化性: 35.004833 Å^3
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.47
• LOG S: -3.73
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6