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

• ChemBase编号: 789776
• 分子式: C20H30N2O2
• 平均质量: 330.4644
• 单一同位素质量: 330.23072821
• SMILES: N1(C2CCN(CC3Cc4c(OCC3)cccc4)CC2)CCOCC1
• Canonical SMILES: O1CCN(CC1)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H30N2O2/c1-2-4-20-18(3-1)15-17(7-12-24-20)16-21-8-5-19(6-9-21)22-10-13-23-14-11-22/h1-4,17,19H,5-16H2
• InChIKey: UXEFWEVBXWJPCK-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]morpholine
• IUPAC传统名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]morpholine
• 别名: 4-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidin-4-yl]morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.077587
• LogD (pH = 7.4): -0.2927386
• Log P: 2.189947
• 摩尔折射率: 97.6855 cm^3
• 极化性: 38.275654 Å^3
• 极化表面积: 24.94 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: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -3.19
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 3