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

• ChemBase编号: 766951
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(CC(c2ccc(C(=O)O)cc2)CCC1)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C23H28N2O3/c26-23(27)20-8-6-19(7-9-20)21-4-2-10-24(17-21)16-18-3-1-5-22(15-18)25-11-13-28-14-12-25/h1,3,5-9,15,21H,2,4,10-14,16-17H2,(H,26,27)
• InChIKey: KFQOLPXUMSHYBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.908055
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0716773
• LogD (pH = 7.4): 1.078829
• Log P: 1.0797668
• 摩尔折射率: 112.0686 cm^3
• 极化性: 42.47898 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: 4
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.6
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5