N-phenyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide

• ChemBase编号: 567548
• 分子式: C19H22F3N5O
• 平均质量: 393.4060896
• 单一同位素质量: 393.17764501
• SMILES: C(=O)(N1CCC(Nc2nc(ccn2)CCC(F)(F)F)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Nc1nccc(n1)CCC(F)(F)F)Nc1ccccc1
• InChI: InChI=1S/C19H22F3N5O/c20-19(21,22)10-6-15-7-11-23-17(24-15)25-16-8-12-27(13-9-16)18(28)26-14-4-2-1-3-5-14/h1-5,7,11,16H,6,8-10,12-13H2,(H,26,28)(H,23,24,25)
• InChIKey: SMRFHLNUVPPBOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide
• IUPAC传统名: N-phenyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide
• 别名: N-phenyl-4-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.418181
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8146687
• LogD (pH = 7.4): 2.8291469
• Log P: 2.8293352
• 摩尔折射率: 102.3189 cm^3
• 极化性: 36.64944 Å^3
• 极化表面积: 70.15 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: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -4.14
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 5