2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)acetic acid

• ChemBase编号: 589943
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(CC(CO)(CCC1)CCOC)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: COCCC1(CO)CCCN(C1)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C18H27NO4/c1-23-10-8-18(14-20)7-2-9-19(13-18)12-16-5-3-15(4-6-16)11-17(21)22/h3-6,20H,2,7-14H2,1H3,(H,21,22)
• InChIKey: ORDYIGFARCJGKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)acetic acid
• IUPAC传统名: (4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methyl}phenyl)acetic acid
• 别名: (4-{[3-(hydroxymethyl)-3-(2-methoxyethyl)-1-piperidinyl]methyl}phenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.0262837
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2234579
• LogD (pH = 7.4): -1.2236594
• Log P: -1.2157048
• 摩尔折射率: 89.9756 cm^3
• 极化性: 35.044437 Å^3
• 极化表面积: 70.0 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: 2
• Log P: 0.87
• LOG S: -4.36
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8