1-(1H-pyrrole-2-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

• ChemBase编号: 555956
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: C(=O)(N1CCN(CC2Cc3c(OCC2)cccc3)CC1)c1[nH]ccc1
• Canonical SMILES: O=C(c1[nH]ccc1)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H25N3O2/c24-20(18-5-3-8-21-18)23-11-9-22(10-12-23)15-16-7-13-25-19-6-2-1-4-17(19)14-16/h1-6,8,16,21H,7,9-15H2
• InChIKey: CDRWKLMPUSLKAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-pyrrole-2-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• IUPAC传统名: 1-(1H-pyrrole-2-carbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine
• 别名: 1-(1H-pyrrol-2-ylcarbonyl)-4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.13847965
• LogD (pH = 7.4): 1.8407807
• Log P: 2.3097148
• 摩尔折射率: 98.788 cm^3
• 极化性: 37.709503 Å^3
• 极化表面积: 48.57 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: 1.28
• LOG S: -2.77
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 3