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

• ChemBase编号: 402476
• 分子式: C20H28N2O3
• 平均质量: 344.44792
• 单一同位素质量: 344.20999277
• SMILES: C1(C(=O)O)(CN(CCC(=O)NCc2ccc(cc2)C)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)CCC(=O)NCc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C20H28N2O3/c1-3-10-20(19(24)25)11-4-12-22(15-20)13-9-18(23)21-14-17-7-5-16(2)6-8-17/h3,5-8H,1,4,9-15H2,2H3,(H,21,23)(H,24,25)
• InChIKey: BQGILDWJUSBMJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.616547
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19466718
• LogD (pH = 7.4): 0.1987309
• Log P: 0.19898121
• 摩尔折射率: 99.1198 cm^3
• 极化性: 38.304333 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.92
• LOG S: -4.21
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 8