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

• ChemBase编号: 864059
• 分子式: C19H27NO3
• 平均质量: 317.42258
• 单一同位素质量: 317.19909373
• SMILES: N1(CC(CC2CC2)(CO)CCC1)Cc1ccc(CC(=O)O)cc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccc(cc1)CC(=O)O)CC1CC1
• InChI: InChI=1S/C19H27NO3/c21-14-19(11-16-4-5-16)8-1-9-20(13-19)12-17-6-2-15(3-7-17)10-18(22)23/h2-3,6-7,16,21H,1,4-5,8-14H2,(H,22,23)
• InChIKey: CMFAJLJZETVQHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.02608
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1634261
• LogD (pH = 7.4): -0.1586707
• Log P: -0.15466425
• 摩尔折射率: 90.6431 cm^3
• 极化性: 35.459194 Å^3
• 极化表面积: 60.77 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -5.51
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 7