4-(5-methyl-1,2,4-oxadiazol-3-yl)-1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine

• ChemBase编号: 417993
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(noc1C)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: Cc1onc(n1)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H25N3O2/c1-14-20-19(21-24-14)16-6-9-22(10-7-16)13-15-8-11-23-18-5-3-2-4-17(18)12-15/h2-5,15-16H,6-13H2,1H3
• InChIKey: QIYDEIBNBNSITB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3140572
• LogD (pH = 7.4): 1.2309252
• Log P: 3.0751016
• 摩尔折射率: 94.6373 cm^3
• 极化性: 35.79895 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.13
• LOG S: -3.25
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 3