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

• ChemBase编号: 457465
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: N1(c2ncccn2)CC(CNC(=O)Cc2cc(c(cc2)O)Cl)CCC1
• Canonical SMILES: O=C(Cc1ccc(c(c1)Cl)O)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C18H21ClN4O2/c19-15-9-13(4-5-16(15)24)10-17(25)22-11-14-3-1-8-23(12-14)18-20-6-2-7-21-18/h2,4-7,9,14,24H,1,3,8,10-12H2,(H,22,25)
• InChIKey: XZKWZBIIZHPEBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9332685
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.4997427
• LogD (pH = 7.4): 2.392844
• Log P: 2.5035665
• 摩尔折射率: 98.1493 cm^3
• 极化性: 37.00128 Å^3
• 极化表面积: 78.35 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: 1.94
• LOG S: -2.91
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 5