1-(pyridin-3-ylmethyl)-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 583552
• 分子式: C17H21F3N4O2
• 平均质量: 370.3694496
• 单一同位素质量: 370.16166059
• SMILES: C1(C(=O)N2CCN(CC(F)(F)F)CC2)CN(C(=O)C1)Cc1cnccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)Cc1cccnc1)N1CCN(CC1)CC(F)(F)F
• InChI: InChI=1S/C17H21F3N4O2/c18-17(19,20)12-22-4-6-23(7-5-22)16(26)14-8-15(25)24(11-14)10-13-2-1-3-21-9-13/h1-3,9,14H,4-8,10-12H2
• InChIKey: CWQXHDJCRNFDJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-3-ylmethyl)-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-(pyridin-3-ylmethyl)-4-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-(3-pyridinylmethyl)-4-{[4-(2,2,2-trifluoroethyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10014932
• LogD (pH = 7.4): -0.02886513
• Log P: -0.027855236
• 摩尔折射率: 88.812 cm^3
• 极化性: 33.375023 Å^3
• 极化表面积: 56.75 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: 0
• Log P: 0.35
• LOG S: -2.21
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5