N-(3-{4-[(2,2-dimethyloxan-4-yl)amino]piperidin-1-yl}phenyl)-3-(trifluoromethyl)benzamide

• ChemBase编号: 559305
• 分子式: C26H32F3N3O2
• 平均质量: 475.5463896
• 单一同位素质量: 475.24466194
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NC4CC(OCC4)(C)C)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H32F3N3O2/c1-25(2)17-22(11-14-34-25)30-20-9-12-32(13-10-20)23-8-4-7-21(16-23)31-24(33)18-5-3-6-19(15-18)26(27,28)29/h3-8,15-16,20,22,30H,9-14,17H2,1-2H3,(H,31,33)
• InChIKey: JSXRHAQZEGVUMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.153889
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.115632
• LogD (pH = 7.4): 1.4832245
• Log P: 4.353119
• 摩尔折射率: 129.6827 cm^3
• 极化性: 47.903873 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: 4.07
• LOG S: -6.92
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 5