dimethyl({4-[1-(5-methylpyrazine-2-carbonyl)piperidin-2-yl]phenyl}methyl)amine

• ChemBase编号: 331458
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: N1(C(=O)c2ncc(nc2)C)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CN(Cc1ccc(cc1)C1CCCCN1C(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C20H26N4O/c1-15-12-22-18(13-21-15)20(25)24-11-5-4-6-19(24)17-9-7-16(8-10-17)14-23(2)3/h7-10,12-13,19H,4-6,11,14H2,1-3H3
• InChIKey: JBJQJYPHXCTVGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({4-[1-(5-methylpyrazine-2-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• IUPAC传统名: dimethyl({4-[1-(5-methylpyrazine-2-carbonyl)piperidin-2-yl]phenyl}methyl)amine
• 别名: N,N-dimethyl-1-(4-{1-[(5-methyl-2-pyrazinyl)carbonyl]-2-piperidinyl}phenyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2278302
• LogD (pH = 7.4): 0.4024299
• Log P: 1.929117
• 摩尔折射率: 99.803 cm^3
• 极化性: 38.259632 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -3.09
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4