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

• ChemBase编号: 773891
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)C(N1CCOCC1)(C)C
• Canonical SMILES: O=C(C(N1CCOCC1)(C)C)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H28N2O4/c1-20(2,22-9-11-26-12-10-22)19(25)21-8-4-7-17(14-21)15-5-3-6-16(13-15)18(23)24/h3,5-6,13,17H,4,7-12,14H2,1-2H3,(H,23,24)
• InChIKey: NOLQORULWPXNCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.018458
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08177978
• LogD (pH = 7.4): -0.9943344
• Log P: -0.06484506
• 摩尔折射率: 99.9348 cm^3
• 极化性: 38.572575 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

Provided by Chembridge

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