1-{2-[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]ethyl}piperidin-2-one

• ChemBase编号: 791410
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCCC1)CCN(CC1Cc2c(OCC1)cccc2)C
• Canonical SMILES: CN(CC1CCOc2c(C1)cccc2)CCN1CCCCC1=O
• InChI: InChI=1S/C19H28N2O2/c1-20(11-12-21-10-5-4-8-19(21)22)15-16-9-13-23-18-7-3-2-6-17(18)14-16/h2-3,6-7,16H,4-5,8-15H2,1H3
• InChIKey: XMZFUIFCXDSEMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.93378943
• LogD (pH = 7.4): 0.6277817
• Log P: 2.2987516
• 摩尔折射率: 92.9465 cm^3
• 极化性: 36.14697 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5
• 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: -4.15
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 5