1-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]piperidine

• ChemBase编号: 560948
• 分子式: C19H28N2O
• 平均质量: 300.43842
• 单一同位素质量: 300.22016353
• SMILES: N1(CC(N2CCCCC2)C1)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: C1CCN(CC1)C1CN(C1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H28N2O/c1-4-9-21(10-5-1)18-14-20(15-18)13-16-8-11-22-19-7-3-2-6-17(19)12-16/h2-3,6-7,16,18H,1,4-5,8-15H2
• InChIKey: KRWUIGNVINROBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]piperidine
• IUPAC传统名: 1-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]piperidine
• 别名: 1-[1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)azetidin-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0049570967
• LogD (pH = 7.4): 1.6560918
• Log P: 3.1388938
• 摩尔折射率: 91.0222 cm^3
• 极化性: 35.75886 Å^3
• 极化表面积: 15.71 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: 3.09
• LOG S: -3.02
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 3