1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]piperidin-3-ol

• ChemBase编号: 482186
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: n1c(N2Cc3c(OCC2)cccc3)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCOc2c(C1)cccc2
• InChI: InChI=1S/C18H22N4O2/c23-15-5-3-9-21(13-15)17-7-8-19-18(20-17)22-10-11-24-16-6-2-1-4-14(16)12-22/h1-2,4,6-8,15,23H,3,5,9-13H2
• InChIKey: PZWVFOFXHKJUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]piperidin-3-ol
• IUPAC传统名: 1-[2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)pyrimidin-4-yl]piperidin-3-ol
• 别名: 1-[2-(2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)pyrimidin-4-yl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5959002
• LogD (pH = 7.4): 2.6104403
• Log P: 2.7098062
• 摩尔折射率: 94.4493 cm^3
• 极化性: 34.979694 Å^3
• 极化表面积: 61.72 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.14
• 极化表面积: 61.72 Å^2
• 可自由旋转的化学键: 2