3-methyl-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide

• ChemBase编号: 838572
• 分子式: C16H21F3N2O
• 平均质量: 314.3459496
• 单一同位素质量: 314.16059796
• SMILES: C(CCN1CC(CNC(=O)c2cc(ccc2)C)CC1)(F)(F)F
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1CCN(C1)CCC(F)(F)F
• InChI: InChI=1S/C16H21F3N2O/c1-12-3-2-4-14(9-12)15(22)20-10-13-5-7-21(11-13)8-6-16(17,18)19/h2-4,9,13H,5-8,10-11H2,1H3,(H,20,22)
• InChIKey: DXHHOCZIQOPPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide
• IUPAC传统名: 3-methyl-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide
• 别名: 3-methyl-N-{[1-(3,3,3-trifluoropropyl)pyrrolidin-3-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.080584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.16760086
• LogD (pH = 7.4): 1.6238099
• Log P: 2.5813043
• 摩尔折射率: 80.5455 cm^3
• 极化性: 29.677376 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.0
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5