1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid

• ChemBase编号: 655680
• 分子式: C19H27NO4
• 平均质量: 333.42198
• 单一同位素质量: 333.19400835
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2)OC)COC)CCC1)CC=C
• Canonical SMILES: C=CCC1(CCCN(C1)Cc1ccc(c(c1)COC)OC)C(=O)O
• InChI: InChI=1S/C19H27NO4/c1-4-8-19(18(21)22)9-5-10-20(14-19)12-15-6-7-17(24-3)16(11-15)13-23-2/h4,6-7,11H,1,5,8-10,12-14H2,2-3H3,(H,21,22)
• InChIKey: KLOJPQFRXJPJHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• IUPAC传统名: 1-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-3-(prop-2-en-1-yl)piperidine-3-carboxylic acid
• 别名: 3-allyl-1-[4-methoxy-3-(methoxymethyl)benzyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.294387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.27050507
• LogD (pH = 7.4): 0.26911363
• Log P: 0.2719343
• 摩尔折射率: 94.606 cm^3
• 极化性: 36.694145 Å^3
• 极化表面积: 59.0 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: 5
• 质子供体: 1
• Log P: 2.76
• LOG S: -6.06
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8