4-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 521836
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)CC(CN1CCOCC1)(C)C
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-21(2,15-22-10-12-26-13-11-22)16-23-9-3-4-19(14-23)17-5-7-18(8-6-17)20(24)25/h5-8,19H,3-4,9-16H2,1-2H3,(H,24,25)
• InChIKey: WJCGWDCGUJRSGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[2,2-dimethyl-3-(morpholin-4-yl)propyl]piperidin-3-yl}benzoic acid
• 别名: 4-[1-(2,2-dimethyl-3-morpholin-4-ylpropyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9165065
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35023296
• LogD (pH = 7.4): 0.27911684
• Log P: 0.28945073
• 摩尔折射率: 104.6712 cm^3
• 极化性: 40.641113 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.52
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6