2-(4-methoxyphenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetic acid

• ChemBase编号: 434398
• 分子式: C19H26N2O5
• 平均质量: 362.42014
• 单一同位素质量: 362.18417194
• SMILES: C(=O)(N1CCOCC1)C1CCN(C(C(=O)O)c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)C(C(=O)O)N1CCC(CC1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H26N2O5/c1-25-16-4-2-14(3-5-16)17(19(23)24)20-8-6-15(7-9-20)18(22)21-10-12-26-13-11-21/h2-5,15,17H,6-13H2,1H3,(H,23,24)
• InChIKey: MBYOCNXFOHNQLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-2-[4-(morpholine-4-carbonyl)piperidin-1-yl]acetic acid
• IUPAC传统名: (4-methoxyphenyl)[4-(morpholine-4-carbonyl)piperidin-1-yl]acetic acid
• 别名: (4-methoxyphenyl)[4-(morpholin-4-ylcarbonyl)piperidin-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.2567714
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7875177
• LogD (pH = 7.4): -1.7952404
• Log P: -1.787494
• 摩尔折射率: 95.9658 cm^3
• 极化性: 37.46318 Å^3
• 极化表面积: 79.31 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: 6
• 质子供体: 1
• Log P: 1.47
• LOG S: -5.17
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5