N-(3-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 474811
• 分子式: C24H28F3N3O2
• 平均质量: 447.4932296
• 单一同位素质量: 447.21336181
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NC4CCOCC4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NC1CCOCC1
• InChI: InChI=1S/C24H28F3N3O2/c25-24(26,27)18-4-1-3-17(15-18)23(31)29-21-5-2-6-22(16-21)30-11-7-19(8-12-30)28-20-9-13-32-14-10-20/h1-6,15-16,19-20,28H,7-14H2,(H,29,31)
• InChIKey: ZONWDKFSPOKNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[(oxan-4-yl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{3-[4-(oxan-4-ylamino)piperidin-1-yl]phenyl}-3-(trifluoromethyl)benzamide
• 别名: N-{3-[4-(tetrahydro-2H-pyran-4-ylamino)-1-piperidinyl]phenyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4196183
• LogD (pH = 7.4): 0.8202718
• Log P: 3.6559672
• 摩尔折射率: 120.6257 cm^3
• 极化性: 44.243626 Å^3
• 极化表面积: 53.6 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: 3.04
• LOG S: -5.95
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5