4-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]phenol

• ChemBase编号: 534566
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: C(=O)(N1CCN(c2ccc(cc2)O)CC1)C1Cc2c(OCC1)cccc2
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)C(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H24N2O3/c24-19-7-5-18(6-8-19)22-10-12-23(13-11-22)21(25)17-9-14-26-20-4-2-1-3-16(20)15-17/h1-8,17,24H,9-15H2
• InChIKey: JXTAMRIYJIHVNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]phenol
• IUPAC传统名: 4-[4-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)piperazin-1-yl]phenol
• 别名: 4-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)piperazin-1-yl]phenol

理论计算性质

JChem

• Acid pKa: 10.298346
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0126991
• LogD (pH = 7.4): 3.0414696
• Log P: 3.042429
• 摩尔折射率: 101.4178 cm^3
• 极化性: 38.664597 Å^3
• 极化表面积: 53.01 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.89
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2