2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide

• ChemBase编号: 611792
• 分子式: C13H14ClF3N2O2
• 平均质量: 322.7106696
• 单一同位素质量: 322.06959004
• SMILES: c1(C(=O)NCC2(CCNC2)O)cc(C(F)(F)F)ccc1Cl
• Canonical SMILES: O=C(c1cc(ccc1Cl)C(F)(F)F)NCC1(O)CNCC1
• InChI: InChI=1S/C13H14ClF3N2O2/c14-10-2-1-8(13(15,16)17)5-9(10)11(20)19-7-12(21)3-4-18-6-12/h1-2,5,18,21H,3-4,6-7H2,(H,19,20)
• InChIKey: JABCHGPICYOLSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide
• IUPAC传统名: 2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide
• 别名: 2-chloro-N-[(3-hydroxypyrrolidin-3-yl)methyl]-5-(trifluoromethyl)benzamide

理论计算性质

Provided by Chembridge

• LOG S: -2.54
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 3
• Log P: 1.15

JChem

• 摩尔折射率: 72.2845 cm^3
• 极化性: 26.984228 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.140037
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.8864096
• LogD (pH = 7.4): -1.4794228
• Log P: 1.3469205