1-(5-methylhex-5-en-2-yl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one

• ChemBase编号: 324663
• 分子式: C19H35N3O
• 平均质量: 321.5007
• 单一同位素质量: 321.27801276
• SMILES: N1(C(=O)CCN(CC1)C(CCC(=C)C)C)CCN1CCCCC1
• Canonical SMILES: CC(=C)CCC(N1CCN(C(=O)CC1)CCN1CCCCC1)C
• InChI: InChI=1S/C19H35N3O/c1-17(2)7-8-18(3)21-12-9-19(23)22(16-15-21)14-13-20-10-5-4-6-11-20/h18H,1,4-16H2,2-3H3
• InChIKey: HWUWPRFVYJPSSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methylhex-5-en-2-yl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• IUPAC传统名: 1-(5-methylhex-5-en-2-yl)-4-[2-(piperidin-1-yl)ethyl]-1,4-diazepan-5-one
• 别名: 1-(1,4-dimethyl-4-penten-1-yl)-4-[2-(1-piperidinyl)ethyl]-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): -3.3206882
• LogD (pH = 7.4): 0.068873644
• Log P: 2.3674767
• 摩尔折射率: 97.7993 cm^3
• 极化性: 38.30042 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.9
• LOG S: -0.34
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7