(1-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidin-3-yl)methanol

• ChemBase编号: 527421
• 分子式: C19H28F2N2O2
• 平均质量: 354.4346264
• 单一同位素质量: 354.21188459
• SMILES: c1(c(c(ccc1F)OC)F)CN1CCC(N2CC(CO)CCC2)CC1
• Canonical SMILES: OCC1CCCN(C1)C1CCN(CC1)Cc1c(F)ccc(c1F)OC
• InChI: InChI=1S/C19H28F2N2O2/c1-25-18-5-4-17(20)16(19(18)21)12-22-9-6-15(7-10-22)23-8-2-3-14(11-23)13-24/h4-5,14-15,24H,2-3,6-13H2,1H3
• InChIKey: QUKQFNPAGCIXNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• IUPAC传统名: (1-{1-[(2,6-difluoro-3-methoxyphenyl)methyl]piperidin-4-yl}piperidin-3-yl)methanol
• 别名: [1'-(2,6-difluoro-3-methoxybenzyl)-1,4'-bipiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.431451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7609683
• LogD (pH = 7.4): -0.68579394
• Log P: 1.8893983
• 摩尔折射率: 95.3913 cm^3
• 极化性: 36.503384 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.21
• LOG S: -2.66
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5