4-{1-[2-methyl-2-(morpholin-4-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 858951
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CC(c2ccc(C(=O)O)cc2)CCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-20(2,22-10-12-26-13-11-22)19(25)21-9-3-4-17(14-21)15-5-7-16(8-6-15)18(23)24/h5-8,17H,3-4,9-14H2,1-2H3,(H,23,24)
• InChIKey: ISDZCWKBXKXBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-methyl-2-(morpholin-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2-methyl-2-(morpholin-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(2-methyl-2-morpholin-4-ylpropanoyl)piperidin-3-yl]benzoic acid

理论计算性质

Provided by Chembridge

• LOG S: -4.04
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 2.59

JChem

• 摩尔折射率: 99.9348 cm^3
• 极化性: 38.572536 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 4.0323505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.065630205
• LogD (pH = 7.4): -0.98040545
• Log P: -0.05003979