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

• ChemBase编号: 641910
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)NCC2CN(Cc3ncccc3)CCC2)c(c(O)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1C)O)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H25N3O2/c1-15-18(8-4-9-19(15)24)20(25)22-12-16-6-5-11-23(13-16)14-17-7-2-3-10-21-17/h2-4,7-10,16,24H,5-6,11-14H2,1H3,(H,22,25)
• InChIKey: QWPQDMMIHDGZLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2914915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33622497
• LogD (pH = 7.4): 1.9868083
• Log P: 2.2211053
• 摩尔折射率: 99.159 cm^3
• 极化性: 37.911396 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: 1.74
• LOG S: -1.28
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5