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

• ChemBase编号: 859679
• 分子式: C19H29NO4
• 平均质量: 335.43786
• 单一同位素质量: 335.20965841
• SMILES: N1(CC(CO)(CCC1)CCCOC)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: COCCCC1(CO)CCCN(C1)Cc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C19H29NO4/c1-24-11-3-9-19(15-21)8-2-10-20(14-19)13-17-6-4-16(5-7-17)12-18(22)23/h4-7,21H,2-3,8-15H2,1H3,(H,22,23)
• InChIKey: SEFFMTFTMMZBEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0264063
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7790813
• LogD (pH = 7.4): -0.778608
• Log P: -0.7713074
• 摩尔折射率: 94.5766 cm^3
• 极化性: 36.88378 Å^3
• 极化表面积: 70.0 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: 5
• 质子供体: 2
• Log P: 1.06
• LOG S: -4.62
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 9