5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 498775
• 分子式: C18H25NO4
• 平均质量: 319.3954
• 单一同位素质量: 319.17835829
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(CC=C)(CO)CCC1)OC
• Canonical SMILES: C=CCC1(CO)CCCN(C1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C18H25NO4/c1-3-7-18(13-20)8-4-9-19(12-18)11-14-5-6-16(23-2)15(10-14)17(21)22/h3,5-6,10,20H,1,4,7-9,11-13H2,2H3,(H,21,22)
• InChIKey: WBGLKOZBEWSUSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• IUPAC传统名: 5-{[3-(hydroxymethyl)-3-(prop-2-en-1-yl)piperidin-1-yl]methyl}-2-methoxybenzoic acid
• 别名: 5-{[3-allyl-3-(hydroxymethyl)-1-piperidinyl]methyl}-2-methoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.1987042
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.41798997
• LogD (pH = 7.4): -0.43743736
• Log P: -0.4173657
• 摩尔折射率: 90.3526 cm^3
• 极化性: 34.76114 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 2.04
• LOG S: -3.27
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 7