2-(1-ethylpiperidin-4-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase编号: 835904
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(N1CCN(c2ccccc2)CCC1)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H31N3O/c1-2-21-13-9-18(10-14-21)17-20(24)23-12-6-11-22(15-16-23)19-7-4-3-5-8-19/h3-5,7-8,18H,2,6,9-17H2,1H3
• InChIKey: CKPISPMDZHFCHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-1-(4-phenyl-1,4-diazepan-1-yl)ethanone
• 别名: 1-[(1-ethyl-4-piperidinyl)acetyl]-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0606825
• LogD (pH = 7.4): 0.5919875
• Log P: 2.2472985
• 摩尔折射率: 100.7233 cm^3
• 极化性: 38.539032 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: 2.78
• LOG S: -3.98
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4