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

• ChemBase编号: 427678
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: c1(C(=O)NCC2CN(Cc3occc3)CCC2)c(c(ccc1)C)O
• Canonical SMILES: O=C(c1cccc(c1O)C)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H24N2O3/c1-14-5-2-8-17(18(14)22)19(23)20-11-15-6-3-9-21(12-15)13-16-7-4-10-24-16/h2,4-5,7-8,10,15,22H,3,6,9,11-13H2,1H3,(H,20,23)
• InChIKey: CSLKCJYPNHEGMN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.762077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.4933078
• LogD (pH = 7.4): 2.2376173
• Log P: 2.6408713
• 摩尔折射率: 94.229 cm^3
• 极化性: 35.677628 Å^3
• 极化表面积: 65.71 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: 4
• 质子供体: 2
• Log P: 3.08
• LOG S: -3.65
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5