2,6-dihydroxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 686358
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(C(=O)NCC2CN(Cc3ccncc3)CC2)c(O)cccc1O
• Canonical SMILES: O=C(c1c(O)cccc1O)NCC1CCN(C1)Cc1ccncc1
• InChI: InChI=1S/C18H21N3O3/c22-15-2-1-3-16(23)17(15)18(24)20-10-14-6-9-21(12-14)11-13-4-7-19-8-5-13/h1-5,7-8,14,22-23H,6,9-12H2,(H,20,24)
• InChIKey: FVPZIDGPUISEQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dihydroxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,6-dihydroxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 2,6-dihydroxy-N-{[1-(pyridin-4-ylmethyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 7.8694997
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.48935106
• LogD (pH = 7.4): 1.1818169
• Log P: 1.4825299
• 摩尔折射率: 92.0199 cm^3
• 极化性: 34.917873 Å^3
• 极化表面积: 85.69 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: 5
• 质子供体: 3
• Log P: 1.93
• LOG S: -1.36
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5