2,6-difluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 435453
• 分子式: C25H32F2N4O
• 平均质量: 442.5445864
• 单一同位素质量: 442.2544181
• SMILES: C(=O)(c1c(F)cccc1F)N(Cc1ccncc1)CC1CCN(C2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)CN(C(=O)c1c(F)cccc1F)Cc1ccncc1
• InChI: InChI=1S/C25H32F2N4O/c1-29-13-9-21(10-14-29)30-15-7-20(8-16-30)18-31(17-19-5-11-28-12-6-19)25(32)24-22(26)3-2-4-23(24)27/h2-6,11-12,20-21H,7-10,13-18H2,1H3
• InChIKey: TWWQEKPMQJAFTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-difluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 2,6-difluoro-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}-N-(pyridin-4-ylmethyl)benzamide
• 别名: 2,6-difluoro-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.616711
• LogD (pH = 7.4): -0.18228984
• Log P: 2.5776558
• 摩尔折射率: 123.5385 cm^3
• 极化性: 46.711315 Å^3
• 极化表面积: 39.68 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: 4
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.38
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6