1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[4-(dimethylamino)phenyl]ethan-1-one

• ChemBase编号: 317282
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N1CCN(C2CCCC2)CCC1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CN(c1ccc(cc1)CC(=O)N1CCCN(CC1)C1CCCC1)C
• InChI: InChI=1S/C20H31N3O/c1-21(2)18-10-8-17(9-11-18)16-20(24)23-13-5-12-22(14-15-23)19-6-3-4-7-19/h8-11,19H,3-7,12-16H2,1-2H3
• InChIKey: DTNHWSUUUMYNGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[4-(dimethylamino)phenyl]ethan-1-one
• IUPAC传统名: 1-(4-cyclopentyl-1,4-diazepan-1-yl)-2-[4-(dimethylamino)phenyl]ethanone
• 别名: 4-[2-(4-cyclopentyl-1,4-diazepan-1-yl)-2-oxoethyl]-N,N-dimethylaniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.71830815
• LogD (pH = 7.4): 0.9032632
• Log P: 2.6212287
• 摩尔折射率: 100.7385 cm^3
• 极化性: 38.535313 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.44
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4