4-benzyl-3-ethyl-1-(1-ethylpiperidin-4-yl)-1,4-diazepan-5-one

• ChemBase编号: 855644
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CCN(CC1CC)C1CCN(CC1)CC)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C1CCN(CC1)CC
• InChI: InChI=1S/C21H33N3O/c1-3-19-17-23(20-10-13-22(4-2)14-11-20)15-12-21(25)24(19)16-18-8-6-5-7-9-18/h5-9,19-20H,3-4,10-17H2,1-2H3
• InChIKey: CDZIMGXZQCUSEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-(1-ethylpiperidin-4-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-(1-ethylpiperidin-4-yl)-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(1-ethyl-4-piperidinyl)-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): -2.6167665
• LogD (pH = 7.4): 0.048944417
• Log P: 2.4212346
• 摩尔折射率: 104.1738 cm^3
• 极化性: 40.775482 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 3.47
• LOG S: -4.67
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5