[1-(3-chloropyridin-2-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 528465
• 分子式: C18H19ClF2N2O
• 平均质量: 352.8060664
• 单一同位素质量: 352.11539736
• SMILES: N1(c2ncccc2Cl)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncccc1Cl)Cc1ccc(cc1F)F
• InChI: InChI=1S/C18H19ClF2N2O/c19-15-3-1-7-22-17(15)23-8-2-6-18(11-23,12-24)10-13-4-5-14(20)9-16(13)21/h1,3-5,7,9,24H,2,6,8,10-12H2
• InChIKey: BNXDYVNMZZMCCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(3-chloropyridin-2-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(3-chloropyridin-2-yl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(3-chloropyridin-2-yl)-3-(2,4-difluorobenzyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1739244
• LogD (pH = 7.4): 4.237585
• Log P: 4.238465
• 摩尔折射率: 91.3632 cm^3
• 极化性: 34.153736 Å^3
• 极化表面积: 36.36 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: 2
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.33
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4