1-(4-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 857885
• 分子式: C17H29N5O2
• 平均质量: 335.44446
• 单一同位素质量: 335.23212519
• SMILES: N1(C2CCN(C(=O)C)CC2)CC(CN(CC1)CCc1c[nH]nc1)O
• Canonical SMILES: OC1CN(CCN(C1)C1CCN(CC1)C(=O)C)CCc1c[nH]nc1
• InChI: InChI=1S/C17H29N5O2/c1-14(23)21-6-3-16(4-7-21)22-9-8-20(12-17(24)13-22)5-2-15-10-18-19-11-15/h10-11,16-17,24H,2-9,12-13H2,1H3,(H,18,19)
• InChIKey: UMBRLGIOMVJIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{6-hydroxy-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-1-yl}piperidin-1-yl)ethanone
• 别名: 1-(1-acetylpiperidin-4-yl)-4-[2-(1H-pyrazol-4-yl)ethyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.474521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.403747
• LogD (pH = 7.4): -2.7869232
• Log P: -1.0220271
• 摩尔折射率: 94.778 cm^3
• 极化性: 36.275154 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.61
• LOG S: -2.44
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 4