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

• ChemBase编号: 416473
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)CC(CN1CCOCC1)(C)C
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)CC(CN1CCOCC1)(C)C
• InChI: InChI=1S/C21H32N2O3/c1-21(2,15-22-9-11-26-12-10-22)16-23-8-4-7-19(14-23)17-5-3-6-18(13-17)20(24)25/h3,5-6,13,19H,4,7-12,14-16H2,1-2H3,(H,24,25)
• InChIKey: FJTNKACSJKEBCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7761106
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3545055
• LogD (pH = 7.4): 0.27860385
• Log P: 0.2888641
• 摩尔折射率: 104.6712 cm^3
• 极化性: 40.641014 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