4-chloro-2-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenol

• ChemBase编号: 384718
• 分子式: C23H23ClFN3O
• 平均质量: 411.8996232
• 单一同位素质量: 411.15136827
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(Cc2c(ccc(c2)Cl)O)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cnc(nc1C1CCCN(C1)Cc1cc(Cl)ccc1O)C
• InChI: InChI=1S/C23H23ClFN3O/c1-15-26-12-21(16-4-7-20(25)8-5-16)23(27-15)17-3-2-10-28(13-17)14-18-11-19(24)6-9-22(18)29/h4-9,11-12,17,29H,2-3,10,13-14H2,1H3
• InChIKey: QFWNGGNAPXIZLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenol
• IUPAC传统名: 4-chloro-2-({3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}methyl)phenol
• 别名: 4-chloro-2-({3-[5-(4-fluorophenyl)-2-methyl-4-pyrimidinyl]-1-piperidinyl}methyl)phenol

理论计算性质

JChem

• Acid pKa: 7.7408032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9979504
• LogD (pH = 7.4): 3.5744998
• Log P: 3.903926
• 摩尔折射率: 114.2614 cm^3
• 极化性: 44.71758 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 4.8
• LOG S: -5.95
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4