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

• ChemBase编号: 386906
• 分子式: C23H28N2O3
• 平均质量: 380.48002
• 单一同位素质量: 380.20999277
• SMILES: N1(CC(c2cc(C(=O)O)ccc2)CCC1)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C23H28N2O3/c26-23(27)20-6-2-5-19(15-20)21-7-3-9-24(17-21)16-18-4-1-8-22(14-18)25-10-12-28-13-11-25/h1-2,4-6,8,14-15,21H,3,7,9-13,16-17H2,(H,26,27)
• InChIKey: YYIROJLJZVGLOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7671466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0740249
• LogD (pH = 7.4): 1.0785117
• Log P: 1.0796217
• 摩尔折射率: 112.0686 cm^3
• 极化性: 42.47888 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