3-chloro-4-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 683458
• 分子式: C17H19ClN4O2
• 平均质量: 346.81136
• 单一同位素质量: 346.11965355
• SMILES: N1(c2ncccn2)CC(CNC(=O)c2cc(c(cc2)O)Cl)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C17H19ClN4O2/c18-14-9-13(4-5-15(14)23)16(24)21-10-12-3-1-8-22(11-12)17-19-6-2-7-20-17/h2,4-7,9,12,23H,1,3,8,10-11H2,(H,21,24)
• InChIKey: UAKKGJYECVUSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-4-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-chloro-4-hydroxy-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}benzamide
• 别名: 3-chloro-4-hydroxy-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 6.9713483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5068448
• LogD (pH = 7.4): 1.9657937
• Log P: 2.523401
• 摩尔折射率: 94.0979 cm^3
• 极化性: 34.960617 Å^3
• 极化表面积: 78.35 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -3.61
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4