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

• ChemBase编号: 322276
• 分子式: C20H27F3N4O
• 平均质量: 396.4497896
• 单一同位素质量: 396.21369616
• SMILES: C(c1cnc(N2CCC(N3CC(C(=O)NC4CC4)CCC3)CC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1ccc(cn1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C20H27F3N4O/c21-20(22,23)15-3-6-18(24-12-15)26-10-7-17(8-11-26)27-9-1-2-14(13-27)19(28)25-16-4-5-16/h3,6,12,14,16-17H,1-2,4-5,7-11,13H2,(H,25,28)
• InChIKey: MMBBCNCWCJAIKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• IUPAC传统名: N-cyclopropyl-1-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}piperidine-3-carboxamide
• 别名: N-cyclopropyl-1'-[5-(trifluoromethyl)pyridin-2-yl]-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.567247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0314848
• LogD (pH = 7.4): 0.38150764
• Log P: 2.4740455
• 摩尔折射率: 102.226 cm^3
• 极化性: 37.96405 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.42
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5