methyl 4-[({1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl}amino)methyl]benzoate

• ChemBase编号: 720610
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(=O)(N1CCOCC1)c1ccc(N2CCC(NCc3ccc(C(=O)OC)cc3)CC2)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC1CCN(CC1)c1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C25H31N3O4/c1-31-25(30)21-4-2-19(3-5-21)18-26-22-10-12-27(13-11-22)23-8-6-20(7-9-23)24(29)28-14-16-32-17-15-28/h2-9,22,26H,10-18H2,1H3
• InChIKey: GJYTYIJVFVZAAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[({1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl}amino)methyl]benzoate
• IUPAC传统名: methyl 4-[({1-[4-(morpholine-4-carbonyl)phenyl]piperidin-4-yl}amino)methyl]benzoate
• 别名: methyl 4-[({1-[4-(4-morpholinylcarbonyl)phenyl]-4-piperidinyl}amino)methyl]benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63528734
• LogD (pH = 7.4): 0.48857903
• Log P: 2.53249
• 摩尔折射率: 125.2272 cm^3
• 极化性: 47.48793 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.59
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6