methyl 4-[(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)methyl]benzoate

• ChemBase编号: 673004
• 分子式: C24H30N2O5
• 平均质量: 426.5054
• 单一同位素质量: 426.21547207
• SMILES: C(=O)(c1cc(OC2CCN(Cc3ccc(C(=O)OC)cc3)CC2)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C24H30N2O5/c1-29-15-12-25-23(27)20-4-3-5-22(16-20)31-21-10-13-26(14-11-21)17-18-6-8-19(9-7-18)24(28)30-2/h3-9,16,21H,10-15,17H2,1-2H3,(H,25,27)
• InChIKey: GFRPVRYDJJVEAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)methyl]benzoate
• IUPAC传统名: methyl 4-[(4-{3-[(2-methoxyethyl)carbamoyl]phenoxy}piperidin-1-yl)methyl]benzoate
• 别名: methyl 4-{[4-(3-{[(2-methoxyethyl)amino]carbonyl}phenoxy)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08365268
• LogD (pH = 7.4): 1.8524792
• Log P: 2.5976715
• 摩尔折射率: 119.6288 cm^3
• 极化性: 45.916256 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.57
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 8