1-(1-methylpiperidin-4-yl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 741089
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: N1(C(=O)c2c[nH]nc2)CC(CN(C2CCN(CC2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1c[nH]nc1)C1CCN(CC1)C
• InChI: InChI=1S/C15H25N5O2/c1-18-4-2-13(3-5-18)19-6-7-20(11-14(21)10-19)15(22)12-8-16-17-9-12/h8-9,13-14,21H,2-7,10-11H2,1H3,(H,16,17)
• InChIKey: LUGAFKWUMCJXEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methylpiperidin-4-yl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1-methylpiperidin-4-yl)-4-(1H-pyrazole-4-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(1-methylpiperidin-4-yl)-4-(1H-pyrazol-4-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 10.030303
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.430821
• LogD (pH = 7.4): -2.9913378
• Log P: -1.5549908
• 摩尔折射率: 86.0809 cm^3
• 极化性: 32.471706 Å^3
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.79
• 极化表面积: 75.7 Å^2
• 可自由旋转的化学键: 2