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

• ChemBase编号: 601027
• 分子式: C19H29NO5
• 平均质量: 351.43726
• 单一同位素质量: 351.20457303
• SMILES: C1(C(=O)O)(CN(Cc2cc(c(cc2)OC)COC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1ccc(c(c1)COC)OC)C(=O)O
• InChI: InChI=1S/C19H29NO5/c1-23-10-8-19(18(21)22)7-4-9-20(14-19)12-15-5-6-17(25-3)16(11-15)13-24-2/h5-6,11H,4,7-10,12-14H2,1-3H3,(H,21,22)
• InChIKey: VUOXQLJIBKPZBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.240071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.66307956
• LogD (pH = 7.4): -0.6670853
• Log P: -0.66189504
• 摩尔折射率: 96.6408 cm^3
• 极化性: 37.64328 Å^3
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.26
• 极化表面积: 68.23 Å^2
• 可自由旋转的化学键: 9