1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 506971
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: C(=O)(C1CCN(CC2Cc3c(OCC2)cccc3)CC1)N
• Canonical SMILES: NC(=O)C1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H24N2O2/c18-17(20)14-5-8-19(9-6-14)12-13-7-10-21-16-4-2-1-3-15(16)11-13/h1-4,13-14H,5-12H2,(H2,18,20)
• InChIKey: AOCXBGPUKJCENR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.274284
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7763495
• LogD (pH = 7.4): -0.63910496
• Log P: 1.6478091
• 摩尔折射率: 83.364 cm^3
• 极化性: 32.461475 Å^3
• 极化表面积: 55.56 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: 1
• Log P: 2.13
• LOG S: -3.12
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 3