1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 406407
• 分子式: C19H29FN2O3
• 平均质量: 352.4435632
• 单一同位素质量: 352.21622102
• SMILES: c1(c(cc(c(c1)OC)OC)F)CN1CC(CN2CCCC2)(O)CCC1
• Canonical SMILES: COc1cc(CN2CCCC(C2)(O)CN2CCCC2)c(cc1OC)F
• InChI: InChI=1S/C19H29FN2O3/c1-24-17-10-15(16(20)11-18(17)25-2)12-22-9-5-6-19(23,14-22)13-21-7-3-4-8-21/h10-11,23H,3-9,12-14H2,1-2H3
• InChIKey: BZOUGKQUSYANEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(2-fluoro-4,5-dimethoxybenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.040998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1383
• LogD (pH = 7.4): -0.6227807
• Log P: 1.8656752
• 摩尔折射率: 96.6967 cm^3
• 极化性: 37.501766 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.77
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6