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

• ChemBase编号: 675401
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(N2CCOCC2)(C)C)CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C20H30N2O3/c1-20(2,22-9-11-25-12-10-22)15-21-8-4-7-18(14-21)16-5-3-6-17(13-16)19(23)24/h3,5-6,13,18H,4,7-12,14-15H2,1-2H3,(H,23,24)
• InChIKey: YXGICUUKYAIJOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6860533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.08407789
• LogD (pH = 7.4): -0.038017657
• Log P: -0.038348958
• 摩尔折射率: 100.1035 cm^3
• 极化性: 38.799244 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.24
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5