1-[4-(piperidin-1-yl)benzoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 836538
• 分子式: C25H28F3N3O2
• 平均质量: 459.5039296
• 单一同位素质量: 459.21336181
• SMILES: N1(C(=O)CCN(C(=O)c2ccc(N3CCCCC3)cc2)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCCC1)N1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C25H28F3N3O2/c26-25(27,28)22-7-3-2-6-20(22)18-31-17-16-30(15-12-23(31)32)24(33)19-8-10-21(11-9-19)29-13-4-1-5-14-29/h2-3,6-11H,1,4-5,12-18H2
• InChIKey: VJCQADALKUBYQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(piperidin-1-yl)benzoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[4-(piperidin-1-yl)benzoyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[4-(1-piperidinyl)benzoyl]-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.001063
• LogD (pH = 7.4): 4.0156612
• Log P: 4.0158505
• 摩尔折射率: 122.5173 cm^3
• 极化性: 44.915604 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 4.9
• LOG S: -5.57
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4