N1,N1-dimethyl-N4-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-1,4-dicarboxamide

• ChemBase编号: 864619
• 分子式: C20H28F3N5O2
• 平均质量: 427.4638296
• 单一同位素质量: 427.21950982
• SMILES: C(=O)(N1CCC(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)CC1)N(C)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)N(C)C)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H28F3N5O2/c1-26(2)19(30)27-10-7-14(8-11-27)18(29)25-16-4-3-9-28(13-16)17-6-5-15(12-24-17)20(21,22)23/h5-6,12,14,16H,3-4,7-11,13H2,1-2H3,(H,25,29)
• InChIKey: QHIBDZIVWYXPQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N4-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-1,4-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N4-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-1,4-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~4~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1,4-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.018222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4626418
• LogD (pH = 7.4): 1.6476713
• Log P: 1.6506773
• 摩尔折射率: 107.6893 cm^3
• 极化性: 39.620262 Å^3
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.99
• LOG S: -5.87
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 3