N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide

• ChemBase编号: 343065
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)C2CN(CCC2)C)cc1
• Canonical SMILES: CN1CCCC(C1)C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H28N4O2/c1-14-11-23-15(2)21(25-14)16-6-7-20-18(9-16)10-19(28-20)12-24-22(27)17-5-4-8-26(3)13-17/h6-7,9,11,17,19H,4-5,8,10,12-13H2,1-3H3,(H,24,27)
• InChIKey: BVPRELCESISOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylpiperidine-3-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.248346
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8420242
• LogD (pH = 7.4): -0.34239632
• Log P: 1.4400973
• 摩尔折射率: 108.1003 cm^3
• 极化性: 43.386734 Å^3
• 极化表面积: 67.35 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: 2.83
• LOG S: -4.13
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4