2-[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepan-1-yl]-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 847388
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: N1(c2nccnc2)CC(CN(CC(=O)N2CCCCC2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cnccn1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C16H25N5O2/c22-14-11-19(13-16(23)20-6-2-1-3-7-20)8-9-21(12-14)15-10-17-4-5-18-15/h4-5,10,14,22H,1-3,6-9,11-13H2
• InChIKey: JNGTVQZPXTYNDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepan-1-yl]-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-[6-hydroxy-4-(pyrazin-2-yl)-1,4-diazepan-1-yl]-1-(piperidin-1-yl)ethanone
• 别名: 1-(2-oxo-2-piperidin-1-ylethyl)-4-pyrazin-2-yl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.498678
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.8728353
• LogD (pH = 7.4): -0.6672293
• Log P: -0.57405406
• 摩尔折射率: 88.3411 cm^3
• 极化性: 33.69465 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.88
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 3