1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 724037
• 分子式: C19H22F3N3O3
• 平均质量: 397.3914896
• 单一同位素质量: 397.16132624
• SMILES: N1(C(=O)CCC(C(=O)N2CCC(=O)NCC2)C1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1NCCN(CC1)C(=O)C1CCC(=O)N(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H22F3N3O3/c20-19(21,22)15-3-1-2-13(10-15)11-25-12-14(4-5-17(25)27)18(28)24-8-6-16(26)23-7-9-24/h1-3,10,14H,4-9,11-12H2,(H,23,26)
• InChIKey: KLDUXGLWHKXOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(6-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperidine-3-carbonyl)-1,4-diazepan-5-one
• 别名: 1-({6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinyl}carbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.204006
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6702227
• LogD (pH = 7.4): 0.670223
• Log P: 0.67022306
• 摩尔折射率: 95.5773 cm^3
• 极化性: 35.801052 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.14
• LOG S: -3.29
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 4