1-benzoyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 727460
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: C(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CC1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2/c25-22(19-6-2-1-3-7-19)24-13-11-23(12-14-24)17-18-10-15-26-21-9-5-4-8-20(21)16-18/h1-9,18H,10-17H2
• InChIKey: YKKFQONPMNYEAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzoyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-benzoyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-benzoyl-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1401868
• LogD (pH = 7.4): 2.8420043
• Log P: 3.3098295
• 摩尔折射率: 104.1517 cm^3
• 极化性: 40.004547 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.42
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3