1-[(2,4-dimethoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 694587
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: C1(C(=O)O)(CN(Cc2c(cc(cc2)OC)OC)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccc(cc1OC)OC)C(=O)O
• InChI: InChI=1S/C18H25NO4/c1-4-8-18(17(20)21)9-5-10-19(13-18)12-14-6-7-15(22-2)11-16(14)23-3/h4,6-7,11H,1,5,8-10,12-13H2,2-3H3,(H,20,21)
• InChIKey: NSCCJFBMSJVABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,4-dimethoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-[(2,4-dimethoxyphenyl)methyl]-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-(2,4-dimethoxybenzyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2626073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23778276
• LogD (pH = 7.4): 0.23268384
• Log P: 0.2390054
• 摩尔折射率: 89.5021 cm^3
• 极化性: 34.844254 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -6.01
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7