1-{2-[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]ethyl}piperidin-2-one

• ChemBase编号: 756340
• 分子式: C16H27N5O
• 平均质量: 305.41848
• 单一同位素质量: 305.22156051
• SMILES: n1n2c(cc1CN(CCN1C(=O)CCCC1)C)CNCCC2
• Canonical SMILES: CN(Cc1cc2n(n1)CCCNC2)CCN1CCCCC1=O
• InChI: InChI=1S/C16H27N5O/c1-19(9-10-20-7-3-2-5-16(20)22)13-14-11-15-12-17-6-4-8-21(15)18-14/h11,17H,2-10,12-13H2,1H3
• InChIKey: OXJQULPISXHWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]ethyl}piperidin-2-one
• IUPAC传统名: 1-{2-[methyl({4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl})amino]ethyl}piperidin-2-one
• 别名: 1-{2-[methyl(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)amino]ethyl}-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.1937394
• LogD (pH = 7.4): -1.5984004
• Log P: -0.29213023
• 摩尔折射率: 98.7904 cm^3
• 极化性: 33.79481 Å^3
• 极化表面积: 53.4 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: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -2.58
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 5