4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one

• ChemBase编号: 523441
• 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)CC1CCN(CC1)C)Cc1ccccc1
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)CC1CCN(CC1)C
• InChI: InChI=1S/C21H33N3O/c1-3-20-17-23(15-19-9-12-22(2)13-10-19)14-11-21(25)24(20)16-18-7-5-4-6-8-18/h4-8,19-20H,3,9-17H2,1-2H3
• InChIKey: VHQKLPALLBOTKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[(1-methylpiperidin-4-yl)methyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(1-methyl-4-piperidinyl)methyl]-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): -3.879036
• LogD (pH = 7.4): -0.91087776
• Log P: 2.5250275
• 摩尔折射率: 104.2432 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: 3.21
• LOG S: -4.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 5