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

• ChemBase编号: 332490
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C23H30N2O2/c1-2-7-22(8-3-1)26-17-15-24-11-13-25(14-12-24)19-20-10-16-27-23-9-5-4-6-21(23)18-20/h1-9,20H,10-19H2
• InChIKey: ZXDRYMKEZSTHKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.799174
• LogD (pH = 7.4): 2.4831173
• Log P: 3.8728104
• 摩尔折射率: 109.7622 cm^3
• 极化性: 43.079617 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.26
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 6