6-{3-[benzyl(methyl)amino]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase编号: 529574
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(nc(N2CC(N(Cc3ccccc3)C)CCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C1CCCN(C1)c1cncc(n1)C(=O)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-23(2)20(26)18-12-21-13-19(22-18)25-11-7-10-17(15-25)24(3)14-16-8-5-4-6-9-16/h4-6,8-9,12-13,17H,7,10-11,14-15H2,1-3H3
• InChIKey: XIZQBUMROKFGBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[benzyl(methyl)amino]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC传统名: 6-{3-[benzyl(methyl)amino]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide
• 别名: 6-{3-[benzyl(methyl)amino]-1-piperidinyl}-N,N-dimethyl-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1456653
• LogD (pH = 7.4): 0.35889322
• Log P: 2.1329272
• 摩尔折射率: 104.829 cm^3
• 极化性: 39.478985 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.25
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5