1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one

• ChemBase编号: 621405
• 分子式: C19H23F5N2O
• 平均质量: 390.390736
• 单一同位素质量: 390.17305447
• SMILES: N1(C(=O)CC(F)(F)F)CC(C2CCN(Cc3c(c(F)ccc3)F)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccc(c1F)F)CC(F)(F)F
• InChI: InChI=1S/C19H23F5N2O/c20-16-3-1-2-15(18(16)21)11-25-7-4-13(5-8-25)14-6-9-26(12-14)17(27)10-19(22,23)24/h1-3,13-14H,4-12H2
• InChIKey: QEDYBZWGLKWQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
• IUPAC传统名: 1-(3-{1-[(2,3-difluorophenyl)methyl]piperidin-4-yl}pyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
• 别名: 1-(2,3-difluorobenzyl)-4-[1-(3,3,3-trifluoropropanoyl)-3-pyrrolidinyl]piperidine

理论计算性质

JChem

• Acid pKa: 10.867345
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.0429441
• LogD (pH = 7.4): 2.7519572
• Log P: 3.2373655
• 摩尔折射率: 92.5512 cm^3
• 极化性: 34.299572 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.29
• LOG S: -4.31
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4