4-{[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methyl}morpholine

• ChemBase编号: 744395
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(CC2Cc3c(OCC2)cccc3)CCC(CN2CCOCC2)CC1
• Canonical SMILES: O1CCN(CC1)CC1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H32N2O2/c1-2-4-21-20(3-1)15-19(7-12-25-21)17-22-8-5-18(6-9-22)16-23-10-13-24-14-11-23/h1-4,18-19H,5-17H2
• InChIKey: UCBCYETYKYOQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methyl}morpholine
• IUPAC传统名: 4-{[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methyl}morpholine
• 别名: 4-{[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.0584395
• LogD (pH = 7.4): -0.37319407
• Log P: 2.6505475
• 摩尔折射率: 102.5035 cm^3
• 极化性: 40.119823 Å^3
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.3
• LOG S: -3.52
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4