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

• ChemBase编号: 692116
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CC2)c(cc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C(=O)NCC1CCN(C1)Cc1ccccn1
• InChI: InChI=1S/C19H23N3O2/c1-14-5-6-17(18(23)10-14)19(24)21-11-15-7-9-22(12-15)13-16-4-2-3-8-20-16/h2-6,8,10,15,23H,7,9,11-13H2,1H3,(H,21,24)
• InChIKey: NPWOHGHPICKXCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.383545
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.453007
• LogD (pH = 7.4): 2.0913217
• Log P: 2.2486737
• 摩尔折射率: 94.558 cm^3
• 极化性: 36.069515 Å^3
• 极化表面积: 65.46 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: 2.03
• LOG S: -1.43
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5