2-(2,5-dimethoxyphenyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid

• ChemBase编号: 364395
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: c1(C(N2CCC(CN3CCOCC3)CC2)C(=O)O)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(C(=O)O)N1CCC(CC1)CN1CCOCC1)OC
• InChI: InChI=1S/C20H30N2O5/c1-25-16-3-4-18(26-2)17(13-16)19(20(23)24)22-7-5-15(6-8-22)14-21-9-11-27-12-10-21/h3-4,13,15,19H,5-12,14H2,1-2H3,(H,23,24)
• InChIKey: VAQCJACPUJZNMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethoxyphenyl)-2-[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (2,5-dimethoxyphenyl)[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid
• 别名: (2,5-dimethoxyphenyl)[4-(morpholin-4-ylmethyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2739532
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2903433
• LogD (pH = 7.4): -1.6072344
• Log P: -1.351824
• 摩尔折射率: 102.7006 cm^3
• 极化性: 40.27509 Å^3
• 极化表面积: 71.47 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: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -5.48
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 7