(1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol

• ChemBase编号: 827308
• 分子式: C19H29FN2O2
• 平均质量: 336.4441632
• 单一同位素质量: 336.2213064
• SMILES: N1(C2CN(Cc3c(ccc(c3)OC)F)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1cc(OC)ccc1F
• InChI: InChI=1S/C19H29FN2O2/c1-24-18-4-5-19(20)16(11-18)12-21-8-2-3-17(13-21)22-9-6-15(14-23)7-10-22/h4-5,11,15,17,23H,2-3,6-10,12-14H2,1H3
• InChIKey: ORGROUCCNGGJFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• IUPAC传统名: (1-{1-[(2-fluoro-5-methoxyphenyl)methyl]piperidin-3-yl}piperidin-4-yl)methanol
• 别名: [1'-(2-fluoro-5-methoxybenzyl)-1,3'-bipiperidin-4-yl]methanol

理论计算性质

Provided by Chembridge

• Log P: 2.5
• LOG S: -1.9
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 95.0529 cm^3
• 极化性: 36.80828 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
• Acid pKa: 15.46719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2470157
• LogD (pH = 7.4): 0.18153177
• Log P: 2.1625426