3-[({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)methyl]pyrrolidin-3-ol

• ChemBase编号: 363593
• 分子式: C17H25FN2O2
• 平均质量: 308.3910032
• 单一同位素质量: 308.19000627
• SMILES: C1(c2cc(F)ccc2)(CNCC2(CCNC2)O)CCOCC1
• Canonical SMILES: Fc1cccc(c1)C1(CNCC2(O)CNCC2)CCOCC1
• InChI: InChI=1S/C17H25FN2O2/c18-15-3-1-2-14(10-15)16(5-8-22-9-6-16)11-20-13-17(21)4-7-19-12-17/h1-3,10,19-21H,4-9,11-13H2
• InChIKey: QLHJLAAJEONKAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)methyl]pyrrolidin-3-ol
• IUPAC传统名: 3-[({[4-(3-fluorophenyl)oxan-4-yl]methyl}amino)methyl]pyrrolidin-3-ol
• 别名: 3-[({[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}amino)methyl]pyrrolidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.0257
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -5.211103
• LogD (pH = 7.4): -3.2355046
• Log P: 0.7008803
• 摩尔折射率: 84.1693 cm^3
• 极化性: 33.0727 Å^3
• 极化表面积: 53.52 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: 3
• Log P: 0.62
• LOG S: -0.97
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5