2-(2-methoxy-5-methylphenyl)-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid

• ChemBase编号: 614214
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(N2CCC(CC2)c2ccncc2)C(=O)O)c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1C(N1CCC(CC1)c1ccncc1)C(=O)O)C
• InChI: InChI=1S/C20H24N2O3/c1-14-3-4-18(25-2)17(13-14)19(20(23)24)22-11-7-16(8-12-22)15-5-9-21-10-6-15/h3-6,9-10,13,16,19H,7-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: ZCDPEDQHGTYXDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxy-5-methylphenyl)-2-[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2-methoxy-5-methylphenyl)[4-(pyridin-4-yl)piperidin-1-yl]acetic acid
• 别名: (2-methoxy-5-methylphenyl)(4-pyridin-4-ylpiperidin-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.3200462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.04368076
• LogD (pH = 7.4): 0.2775555
• Log P: 0.27379307
• 摩尔折射率: 96.5637 cm^3
• 极化性: 37.41927 Å^3
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -4.65
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 5