1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide

• ChemBase编号: 500549
• 分子式: C19H27F3N4O
• 平均质量: 384.4390896
• 单一同位素质量: 384.21369616
• SMILES: N1(CC(C(=O)NCC(F)(F)F)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)NCC(F)(F)F
• InChI: InChI=1S/C19H27F3N4O/c20-19(21,22)14-24-18(27)16-2-1-9-26(13-16)17-5-10-25(11-6-17)12-15-3-7-23-8-4-15/h3-4,7-8,16-17H,1-2,5-6,9-14H2,(H,24,27)
• InChIKey: KAKKTKQSXNGMID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
• 别名: 1'-(4-pyridinylmethyl)-N-(2,2,2-trifluoroethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.684555
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3448946
• LogD (pH = 7.4): -1.3920488
• Log P: 0.69899774
• 摩尔折射率: 98.2918 cm^3
• 极化性: 37.22215 Å^3
• 极化表面积: 48.47 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: 1.52
• LOG S: -2.43
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5