N-[2-(4-methoxyphenyl)ethyl]-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 788416
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: C(=O)(c1ncc(nc1)C)N(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(C(=O)c1cnc(cn1)C)CC1CCN(CC1)C
• InChI: InChI=1S/C22H30N4O2/c1-17-14-24-21(15-23-17)22(27)26(16-19-8-11-25(2)12-9-19)13-10-18-4-6-20(28-3)7-5-18/h4-7,14-15,19H,8-13,16H2,1-3H3
• InChIKey: OMDVGHWJTJYBIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-N-[(1-methylpiperidin-4-yl)methyl]pyrazine-2-carboxamide
• 别名: N-[2-(4-methoxyphenyl)ethyl]-5-methyl-N-[(1-methyl-4-piperidinyl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4808426
• LogD (pH = 7.4): 0.13370651
• Log P: 1.6959838
• 摩尔折射率: 110.9354 cm^3
• 极化性: 42.62317 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.42
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6