2-(piperidine-1-carbonyl)-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine

• ChemBase编号: 510548
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(C(=O)N2CCCCC2)nc(CC2Cc3c(OCC2)cccc3)cnc1
• Canonical SMILES: O=C(c1cncc(n1)CC1CCOc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C21H25N3O2/c25-21(24-9-4-1-5-10-24)19-15-22-14-18(23-19)13-16-8-11-26-20-7-3-2-6-17(20)12-16/h2-3,6-7,14-16H,1,4-5,8-13H2
• InChIKey: YFFZBAQQIZCGKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(piperidine-1-carbonyl)-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine
• IUPAC传统名: 2-(piperidine-1-carbonyl)-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine
• 别名: 2-(piperidin-1-ylcarbonyl)-6-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5827718
• LogD (pH = 7.4): 2.582772
• Log P: 2.582772
• 摩尔折射率: 100.1816 cm^3
• 极化性: 38.45143 Å^3
• 极化表面积: 55.32 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: 2.91
• LOG S: -4.25
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3