methyl 4-(5-{[4-(acetamidomethyl)piperidin-1-yl]methyl}furan-2-yl)benzoate

• ChemBase编号: 490236
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: c1(oc(cc1)CN1CCC(CNC(=O)C)CC1)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(o1)CN1CCC(CC1)CNC(=O)C
• InChI: InChI=1S/C21H26N2O4/c1-15(24)22-13-16-9-11-23(12-10-16)14-19-7-8-20(27-19)17-3-5-18(6-4-17)21(25)26-2/h3-8,16H,9-14H2,1-2H3,(H,22,24)
• InChIKey: MCKNVOMOIMZFRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(5-{[4-(acetamidomethyl)piperidin-1-yl]methyl}furan-2-yl)benzoate
• IUPAC传统名: methyl 4-(5-{[4-(acetamidomethyl)piperidin-1-yl]methyl}furan-2-yl)benzoate
• 别名: methyl 4-[5-({4-[(acetylamino)methyl]-1-piperidinyl}methyl)-2-furyl]benzoate

理论计算性质

JChem

• Acid pKa: 15.802541
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9973268
• LogD (pH = 7.4): 0.7045012
• Log P: 2.036218
• 摩尔折射率: 103.6742 cm^3
• 极化性: 41.140343 Å^3
• 极化表面积: 71.78 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: 2.19
• LOG S: -3.77
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7