N-[(2-chlorophenyl)methyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide

• ChemBase编号: 775731
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(N2CC(CCC(=O)NCc3c(Cl)cccc3)CCC2)nc(cnc1C)C
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)c1nc(C)cnc1C
• InChI: InChI=1S/C21H27ClN4O/c1-15-12-23-16(2)21(25-15)26-11-5-6-17(14-26)9-10-20(27)24-13-18-7-3-4-8-19(18)22/h3-4,7-8,12,17H,5-6,9-11,13-14H2,1-2H3,(H,24,27)
• InChIKey: RSWRFCJBVVKRPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
• 别名: N-(2-chlorobenzyl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.653012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.032037
• LogD (pH = 7.4): 3.032621
• Log P: 3.0326285
• 摩尔折射率: 109.2866 cm^3
• 极化性: 41.71931 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.09
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6