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

• ChemBase编号: 792934
• 分子式: C23H26F3N3OS
• 平均质量: 449.5322496
• 单一同位素质量: 449.17486813
• SMILES: C(c1cc(C(=O)Nc2cc(N3CCC(N4CCSCC4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C23H26F3N3OS/c24-23(25,26)18-4-1-3-17(15-18)22(30)27-19-5-2-6-21(16-19)28-9-7-20(8-10-28)29-11-13-31-14-12-29/h1-6,15-16,20H,7-14H2,(H,27,30)
• InChIKey: DJWRUNUIHIMQRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{3-[4-(thiomorpholin-4-yl)piperidin-1-yl]phenyl}-3-(trifluoromethyl)benzamide
• 别名: N-{3-[4-(4-thiomorpholinyl)-1-piperidinyl]phenyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.153791
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3067399
• LogD (pH = 7.4): 2.9568248
• Log P: 4.4389877
• 摩尔折射率: 122.805 cm^3
• 极化性: 44.748302 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 4.73
• LOG S: -6.72
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4