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

• ChemBase编号: 600999
• 分子式: C19H26F3N5O
• 平均质量: 397.4378496
• 单一同位素质量: 397.20894514
• SMILES: c1(nc(C(F)(F)F)ccn1)N1CCC(N2CC(C(=O)NC3CC3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)c1nccc(n1)C(F)(F)F)NC1CC1
• InChI: InChI=1S/C19H26F3N5O/c20-19(21,22)16-5-8-23-18(25-16)26-10-6-15(7-11-26)27-9-1-2-13(12-27)17(28)24-14-3-4-14/h5,8,13-15H,1-4,6-7,9-12H2,(H,24,28)
• InChIKey: LEKIODGLFLFGIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.457797
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1060473
• LogD (pH = 7.4): 0.28473788
• Log P: 2.2383864
• 摩尔折射率: 100.3077 cm^3
• 极化性: 37.139008 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -4.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5