2-chloro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-6-methylbenzamide

• ChemBase编号: 784546
• 分子式: C19H23ClN2O2
• 平均质量: 346.85112
• 单一同位素质量: 346.14480567
• SMILES: c1(C(=O)NCC2CN(Cc3occc3)CCC2)c(Cl)cccc1C
• Canonical SMILES: O=C(c1c(C)cccc1Cl)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H23ClN2O2/c1-14-5-2-8-17(20)18(14)19(23)21-11-15-6-3-9-22(12-15)13-16-7-4-10-24-16/h2,4-5,7-8,10,15H,3,6,9,11-13H2,1H3,(H,21,23)
• InChIKey: WXNNUQJUWXEFGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-6-methylbenzamide
• IUPAC传统名: 2-chloro-N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-6-methylbenzamide
• 别名: 2-chloro-N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-6-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.957034
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.74297273
• LogD (pH = 7.4): 2.5135107
• Log P: 3.4787116
• 摩尔折射率: 97.0529 cm^3
• 极化性: 36.956158 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.21
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5