2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyrazine

• ChemBase编号: 317343
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: N1(c2nccnc2)CCN(CC2Cc3c(OCC2)cccc3)CC1
• Canonical SMILES: c1cnc(cn1)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H24N4O/c1-2-4-18-17(3-1)13-16(5-12-24-18)15-22-8-10-23(11-9-22)19-14-20-6-7-21-19/h1-4,6-7,14,16H,5,8-13,15H2
• InChIKey: BCYOLTWXVKBDTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyrazine
• IUPAC传统名: 2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyrazine
• 别名: 2-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4901899
• LogD (pH = 7.4): 1.2773813
• Log P: 2.2789936
• 摩尔折射率: 95.7082 cm^3
• 极化性: 36.51342 Å^3
• 极化表面积: 41.49 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: 0
• Log P: 3.08
• LOG S: -3.19
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 3