2-(2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)acetic acid

• ChemBase编号: 681107
• 分子式: C18H27NO4
• 平均质量: 321.41128
• 单一同位素质量: 321.19400835
• SMILES: N1(Cc2c(OCC(=O)O)cccc2)CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1ccccc1OCC(=O)O
• InChI: InChI=1S/C18H27NO4/c1-2-8-18(14-20)9-5-10-19(13-18)11-15-6-3-4-7-16(15)23-12-17(21)22/h3-4,6-7,20H,2,5,8-14H2,1H3,(H,21,22)
• InChIKey: SWHXDPUNFBECRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxy)acetic acid
• IUPAC传统名: 2-{[3-(hydroxymethyl)-3-propylpiperidin-1-yl]methyl}phenoxyacetic acid
• 别名: (2-{[3-(hydroxymethyl)-3-propyl-1-piperidinyl]methyl}phenoxy)acetic acid

理论计算性质

JChem

• Acid pKa: 3.3835948
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.29577392
• LogD (pH = 7.4): -0.31529734
• Log P: -0.29453218
• 摩尔折射率: 89.1369 cm^3
• 极化性: 35.03132 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: 2.27
• LOG S: -5.55
• 极化表面积: 70.0 Å^2
• 可自由旋转的化学键: 8