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

• ChemBase编号: 477981
• 分子式: C17H24F2N2O
• 平均质量: 310.3820664
• 单一同位素质量: 310.18566984
• SMILES: c1(c(c(F)ccc1)F)CN1CC(CN2CCCCC2)(CC1)O
• Canonical SMILES: Fc1cccc(c1F)CN1CCC(C1)(O)CN1CCCCC1
• InChI: InChI=1S/C17H24F2N2O/c18-15-6-4-5-14(16(15)19)11-21-10-7-17(22,13-21)12-20-8-2-1-3-9-20/h4-6,22H,1-3,7-13H2
• InChIKey: WESLYWJCWAGNPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.69445
• LogD (pH = 7.4): -0.08826178
• Log P: 2.2509258
• 摩尔折射率: 83.9431 cm^3
• 极化性: 32.12739 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: 2.45
• LOG S: -2.55
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4