1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 650577
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C(=O)C)CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O2/c1-14(20)19-9-7-18(8-10-19)13-15-6-11-21-17-5-3-2-4-16(17)12-15/h2-5,15H,6-13H2,1H3
• InChIKey: COSYVXTYONABNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]ethanone
• 别名: 1-acetyl-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): -0.8745023
• LogD (pH = 7.4): 0.86792773
• Log P: 1.4556551
• 摩尔折射率: 83.4812 cm^3
• 极化性: 32.461475 Å^3
• 极化表面积: 32.78 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: 0
• Log P: 2.38
• LOG S: -3.34
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2