1-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase编号: 454020
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nnc[nH]1)C1CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: c1ccc2c(c1)CC(CCO2)CN1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H24N4O/c1-2-4-17-16(3-1)11-14(7-10-23-17)12-22-8-5-15(6-9-22)18-19-13-20-21-18/h1-4,13-15H,5-12H2,(H,19,20,21)
• InChIKey: OTRPNGSDIOZRJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.820906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7203133
• LogD (pH = 7.4): -0.543028
• Log P: 1.4541018
• 摩尔折射率: 92.5678 cm^3
• 极化性: 34.862804 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.63
• LOG S: -2.72
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 3