1-(furan-2-ylmethyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-4-carboxamide

• ChemBase编号: 409373
• 分子式: C22H27F3N4O2
• 平均质量: 436.4705896
• 单一同位素质量: 436.20861078
• SMILES: C(c1cnc(N2CC(NC(=O)C3CCN(Cc4occc4)CC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C22H27F3N4O2/c23-22(24,25)17-5-6-20(26-13-17)29-9-1-3-18(14-29)27-21(30)16-7-10-28(11-8-16)15-19-4-2-12-31-19/h2,4-6,12-13,16,18H,1,3,7-11,14-15H2,(H,27,30)
• InChIKey: TUPXFJUXCYOUPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-4-carboxamide
• IUPAC传统名: 1-(furan-2-ylmethyl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}piperidine-4-carboxamide
• 别名: 1-(2-furylmethyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.769208
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17527997
• LogD (pH = 7.4): 2.1311667
• Log P: 3.0946963
• 摩尔折射率: 111.9515 cm^3
• 极化性: 41.48915 Å^3
• 极化表面积: 61.61 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: 1
• Log P: 3.09
• LOG S: -5.35
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 5