methyl 4-{[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate

• ChemBase编号: 774585
• 分子式: C23H30N2O4
• 平均质量: 398.4953
• 单一同位素质量: 398.22055745
• SMILES: N1(Cc2ccc(C(=O)OC)cc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C23H30N2O4/c1-17-5-11-21(29-17)14-24-22(26)12-8-18-4-3-13-25(15-18)16-19-6-9-20(10-7-19)23(27)28-2/h5-7,9-11,18H,3-4,8,12-16H2,1-2H3,(H,24,26)
• InChIKey: QETHVGRWSOVJCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[3-(2-{[(5-methylfuran-2-yl)methyl]carbamoyl}ethyl)piperidin-1-yl]methyl}benzoate
• 别名: methyl 4-{[3-(3-{[(5-methyl-2-furyl)methyl]amino}-3-oxopropyl)-1-piperidinyl]methyl}benzoate

理论计算性质

JChem

• Acid pKa: 13.926347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.10890944
• LogD (pH = 7.4): 1.8264456
• Log P: 3.1033685
• 摩尔折射率: 112.9791 cm^3
• 极化性: 43.389294 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.57
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 8