N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide

• ChemBase编号: 549582
• 分子式: C13H15F3N2O2
• 平均质量: 288.2656096
• 单一同位素质量: 288.10856239
• SMILES: C(c1ccc(C(=O)NCC2(CCNC2)O)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)NCC1(O)CNCC1
• InChI: InChI=1S/C13H15F3N2O2/c14-13(15,16)10-3-1-9(2-4-10)11(19)18-8-12(20)5-6-17-7-12/h1-4,17,20H,5-8H2,(H,18,19)
• InChIKey: RAIMWFHPNXFDHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide
• IUPAC传统名: N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(trifluoromethyl)benzamide
• 别名: N-[(3-hydroxy-3-pyrrolidinyl)methyl]-4-(trifluoromethyl)benzamide

理论计算性质

JChem

• 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: 13.926463
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -2.4904556
• LogD (pH = 7.4): -2.0835037
• Log P: 0.7428758
• 摩尔折射率: 67.4797 cm^3
• 极化性: 24.988144 Å^3

Provided by Chembridge

• 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: 0.82
• LOG S: -2.0