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

• ChemBase编号: 421088
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(c(C(=O)NCC2Cc3c(OC2)cccc3)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H24N4O3/c26-20(24-13-15-12-16-6-2-3-7-17(16)28-14-15)18-19(23-9-8-22-18)21(27)25-10-4-1-5-11-25/h2-3,6-9,15H,1,4-5,10-14H2,(H,24,26)
• InChIKey: ZQRNLWYDXKEXNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.484181
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3207358
• LogD (pH = 7.4): 1.3207046
• Log P: 1.3207363
• 摩尔折射率: 104.4611 cm^3
• 极化性: 39.631325 Å^3
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.13
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 4