2-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)-2-[4-(propan-2-yloxy)phenyl]acetic acid

• ChemBase编号: 727655
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: N(C(C(=O)O)c1ccc(OC(C)C)cc1)(CC1CCN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(CC1)CN(C(c1ccc(cc1)OC(C)C)C(=O)O)C
• InChI: InChI=1S/C21H34N2O4/c1-16(2)27-19-7-5-18(6-8-19)20(21(24)25)22(3)15-17-9-11-23(12-10-17)13-14-26-4/h5-8,16-17,20H,9-15H2,1-4H3,(H,24,25)
• InChIKey: UQGAOENYGUQGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)-2-[4-(propan-2-yloxy)phenyl]acetic acid
• IUPAC传统名: (4-isopropoxyphenyl)({[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino)acetic acid
• 别名: (4-isopropoxyphenyl)[{[1-(2-methoxyethyl)piperidin-4-yl]methyl}(methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.5595841
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.0608196
• LogD (pH = 7.4): -1.342039
• Log P: -0.24336739
• 摩尔折射率: 107.3738 cm^3
• 极化性: 42.14936 Å^3
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.9
• LOG S: -4.8
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 10