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

• ChemBase编号: 329973
• 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(NCC4(O)CCCCC4)CC3)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)Nc1cccc(c1)N1CCC(CC1)NCC1(O)CCCCC1
• InChI: InChI=1S/C26H32F3N3O2/c27-26(28,29)20-7-4-6-19(16-20)24(33)31-22-8-5-9-23(17-22)32-14-10-21(11-15-32)30-18-25(34)12-2-1-3-13-25/h4-9,16-17,21,30,34H,1-3,10-15,18H2,(H,31,33)
• InChIKey: OGYRBGJXDMGZLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.966467
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4983269
• LogD (pH = 7.4): 2.0737689
• Log P: 4.7277184
• 摩尔折射率: 129.3463 cm^3
• 极化性: 47.83414 Å^3
• 极化表面积: 64.6 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: 3
• 质子供体: 3
• Log P: 4.95
• LOG S: -6.85
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 6