(1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-ethylpiperidin-3-yl)methanol

• ChemBase编号: 788677
• 分子式: C19H24ClN3O
• 平均质量: 345.86636
• 单一同位素质量: 345.16079008
• SMILES: c1(ncc(CN2CC(CO)(CCC2)CC)cn1)c1ccc(cc1)Cl
• Canonical SMILES: CCC1(CO)CCCN(C1)Cc1cnc(nc1)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H24ClN3O/c1-2-19(14-24)8-3-9-23(13-19)12-15-10-21-18(22-11-15)16-4-6-17(20)7-5-16/h4-7,10-11,24H,2-3,8-9,12-14H2,1H3
• InChIKey: PJCBBQXGUOFGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-ethylpiperidin-3-yl)methanol
• IUPAC传统名: (1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-ethylpiperidin-3-yl)methanol
• 别名: (1-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-3-ethylpiperidin-3-yl)methanol

理论计算性质

JChem

• LogD (pH = 7.4): 2.656104
• Log P: 3.6641986
• 摩尔折射率: 108.8683 cm^3
• 极化性: 38.668182 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.071733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8664445

Provided by Chembridge

• Log P: 3.47
• LOG S: -3.68
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1