5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one

• ChemBase编号: 632996
• 分子式: C23H27F3N4O2
• 平均质量: 448.4812896
• 单一同位素质量: 448.20861078
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(Cn3cncc3)CC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F)N1CCC(CC1)Cn1cncc1
• InChI: InChI=1S/C23H27F3N4O2/c24-23(25,26)20-3-1-2-18(12-20)14-30-15-19(4-5-21(30)31)22(32)29-9-6-17(7-10-29)13-28-11-8-27-16-28/h1-3,8,11-12,16-17,19H,4-7,9-10,13-15H2
• InChIKey: MGNOJWOYOBZEBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• IUPAC传统名: 5-[4-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-1-{[3-(trifluoromethyl)phenyl]methyl}piperidin-2-one
• 别名: 5-{[4-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-1-[3-(trifluoromethyl)benzyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5530789
• LogD (pH = 7.4): 2.0172846
• Log P: 2.085708
• 摩尔折射率: 114.2339 cm^3
• 极化性: 42.640438 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5