1-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one

• ChemBase编号: 517397
• 分子式: C20H26ClF3N2O
• 平均质量: 402.8814496
• 单一同位素质量: 402.1685758
• SMILES: N1(C(=O)CCC(F)(F)F)CCC(C2CN(Cc3ccc(Cl)cc3)CC2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCC(C1)C1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C20H26ClF3N2O/c21-18-3-1-15(2-4-18)13-25-10-6-17(14-25)16-7-11-26(12-8-16)19(27)5-9-20(22,23)24/h1-4,16-17H,5-14H2
• InChIKey: DTWNCXZPSWFMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• IUPAC传统名: 1-(4-{1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl}piperidin-1-yl)-4,4,4-trifluorobutan-1-one
• 别名: 4-[1-(4-chlorobenzyl)-3-pyrrolidinyl]-1-(4,4,4-trifluorobutanoyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.62044215
• LogD (pH = 7.4): 2.2091982
• Log P: 3.8263094
• 摩尔折射率: 101.375 cm^3
• 极化性: 38.474476 Å^3
• 极化表面积: 23.55 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: 0
• Log P: 2.97
• LOG S: -4.9
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5