2,6-dihydroxy-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]benzamide

• ChemBase编号: 831578
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: C(=O)(c1c(O)cccc1O)NC1CN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1c(O)cccc1O)NC1CCCN(C1)Cc1cccnc1
• InChI: InChI=1S/C18H21N3O3/c22-15-6-1-7-16(23)17(15)18(24)20-14-5-3-9-21(12-14)11-13-4-2-8-19-10-13/h1-2,4,6-8,10,14,22-23H,3,5,9,11-12H2,(H,20,24)
• InChIKey: VTGDLNSXAYHREK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]benzamide
• IUPAC传统名: 2,6-dihydroxy-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]benzamide
• 别名: 2,6-dihydroxy-N-[1-(pyridin-3-ylmethyl)piperidin-3-yl]benzamide

理论计算性质

JChem

• Acid pKa: 8.09807
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.003992
• LogD (pH = 7.4): 2.4206574
• Log P: 2.377896
• 摩尔折射率: 91.6809 cm^3
• 极化性: 34.918087 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.19
• LOG S: -1.58
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4