4,4,4-trifluoro-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}butan-1-one

• ChemBase编号: 630724
• 分子式: C19H26F3N3O
• 平均质量: 369.4244496
• 单一同位素质量: 369.20279713
• SMILES: N1(C(=O)CCC(F)(F)F)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)CCC(F)(F)F
• InChI: InChI=1S/C19H26F3N3O/c20-19(21,22)7-3-18(26)25-11-6-17(14-25)16-4-9-24(10-5-16)13-15-2-1-8-23-12-15/h1-2,8,12,16-17H,3-7,9-11,13-14H2
• InChIKey: DAVXGUVWOGDGMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,4,4-trifluoro-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}butan-1-one
• IUPAC传统名: 4,4,4-trifluoro-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}butan-1-one
• 别名: 3-({4-[1-(4,4,4-trifluorobutanoyl)-3-pyrrolidinyl]-1-piperidinyl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.95774096
• LogD (pH = 7.4): 0.7712893
• Log P: 2.0045924
• 摩尔折射率: 94.4133 cm^3
• 极化性: 35.693325 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 0.76
• LOG S: -3.17
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5