1-[(3-chloro-2,4-difluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

• ChemBase编号: 516247
• 分子式: C17H23ClF2N2O
• 平均质量: 344.8271264
• 单一同位素质量: 344.14669749
• SMILES: c1(c(c(CN2CC(CN3CCCC3)(O)CCC2)ccc1F)F)Cl
• Canonical SMILES: Fc1ccc(c(c1Cl)F)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H23ClF2N2O/c18-15-14(19)5-4-13(16(15)20)10-22-9-3-6-17(23,12-22)11-21-7-1-2-8-21/h4-5,23H,1-3,6-12H2
• InChIKey: AEFFWASMPMRGGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chloro-2,4-difluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• IUPAC传统名: 1-[(3-chloro-2,4-difluorophenyl)methyl]-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol
• 别名: 1-(3-chloro-2,4-difluorobenzyl)-3-(pyrrolidin-1-ylmethyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.040987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7102777
• LogD (pH = 7.4): 0.45771858
• Log P: 2.9277644
• 摩尔折射率: 88.7915 cm^3
• 极化性: 34.097878 Å^3
• 极化表面积: 26.71 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -3.61
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4