1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 393140
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CN2Cc3c(OCC2)cccc3)CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1)CN1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O2/c24-19(23-9-3-5-15(13-23)17-7-8-20-21-17)14-22-10-11-25-18-6-2-1-4-16(18)12-22/h1-2,4,6-8,15H,3,5,9-14H2,(H,20,21)
• InChIKey: RLHGZIYQWJYFOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]-2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• 别名: 4-{2-oxo-2-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• Acid pKa: 13.5488825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.06600537
• LogD (pH = 7.4): 1.10393
• Log P: 1.1628165
• 摩尔折射率: 97.1238 cm^3
• 极化性: 37.095966 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.57
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3