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

• ChemBase编号: 505141
• 分子式: C23H23F3N4O2
• 平均质量: 444.4495296
• 单一同位素质量: 444.17731066
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(NCc4nocc4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCc1nocc1
• InChI: InChI=1S/C23H23F3N4O2/c24-23(25,26)17-4-1-3-16(13-17)22(31)28-19-5-2-6-21(14-19)30-10-7-18(8-11-30)27-15-20-9-12-32-29-20/h1-6,9,12-14,18,27H,7-8,10-11,15H2,(H,28,31)
• InChIKey: FWSMMEADHKSVHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.15379
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4445826
• LogD (pH = 7.4): 3.1796036
• Log P: 3.8652716
• 摩尔折射率: 117.6826 cm^3
• 极化性: 42.53888 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.98
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 6