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

• ChemBase编号: 444630
• 分子式: C18H27NO5
• 平均质量: 337.41068
• 单一同位素质量: 337.18892297
• SMILES: c1(C(=O)O)c(ccc(c1)CN1CC(CO)(CCC1)CCOC)OC
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(c(c1)C(=O)O)OC
• InChI: InChI=1S/C18H27NO5/c1-23-9-7-18(13-20)6-3-8-19(12-18)11-14-4-5-16(24-2)15(10-14)17(21)22/h4-5,10,20H,3,6-9,11-13H2,1-2H3,(H,21,22)
• InChIKey: UBOHAPPDEJYMFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2153354
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3506726
• LogD (pH = 7.4): -1.3828827
• Log P: -1.3503851
• 摩尔折射率: 92.3874 cm^3
• 极化性: 35.71506 Å^3
• 极化表面积: 79.23 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: 6
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.4
• 极化表面积: 79.23 Å^2
• 可自由旋转的化学键: 8