{3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-3-yl}methanol

• ChemBase编号: 757561
• 分子式: C19H22F2N2O
• 平均质量: 332.3875864
• 单一同位素质量: 332.17001977
• SMILES: N1(CC(Cc2c(cc(cc2)F)F)(CO)CCC1)Cc1ccncc1
• Canonical SMILES: OCC1(CCCN(C1)Cc1ccncc1)Cc1ccc(cc1F)F
• InChI: InChI=1S/C19H22F2N2O/c20-17-3-2-16(18(21)10-17)11-19(14-24)6-1-9-23(13-19)12-15-4-7-22-8-5-15/h2-5,7-8,10,24H,1,6,9,11-14H2
• InChIKey: QLMOIBKYRHTGER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(pyridin-4-ylmethyl)piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-(4-pyridinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.060294
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.46998674
• LogD (pH = 7.4): 2.2273903
• Log P: 2.8733153
• 摩尔折射率: 90.359 cm^3
• 极化性: 34.41793 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.42
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5