2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 316693
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(C(=O)N2CCCCC2)nc(CC2Cc3c(OC2)cccc3)cnc1
• Canonical SMILES: O=C(c1cncc(n1)CC1COc2c(C1)cccc2)N1CCCCC1
• InChI: InChI=1S/C20H23N3O2/c24-20(23-8-4-1-5-9-23)18-13-21-12-17(22-18)11-15-10-16-6-2-3-7-19(16)25-14-15/h2-3,6-7,12-13,15H,1,4-5,8-11,14H2
• InChIKey: KUPNKZPVNBZLDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-(3,4-dihydro-2H-chromen-3-ylmethyl)-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.216157
• LogD (pH = 7.4): 2.2161572
• Log P: 2.2161572
• 摩尔折射率: 95.5036 cm^3
• 极化性: 36.610844 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: 2.44
• LOG S: -3.74
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3