1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-4-methylpiperidine-4-carbonitrile

• ChemBase编号: 563965
• 分子式: C22H34N4
• 平均质量: 354.53216
• 单一同位素质量: 354.27834711
• SMILES: c1(cc(c(cc1C)C)CN1CCC(C#N)(CC1)C)CN1CCN(CC1)C
• Canonical SMILES: N#CC1(C)CCN(CC1)Cc1cc(CN2CCN(CC2)C)c(cc1C)C
• InChI: InChI=1S/C22H34N4/c1-18-13-19(2)21(16-26-11-9-24(4)10-12-26)14-20(18)15-25-7-5-22(3,17-23)6-8-25/h13-14H,5-12,15-16H2,1-4H3
• InChIKey: BLIUQCFMUWBQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-4-methylpiperidine-4-carbonitrile
• IUPAC传统名: 1-({2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl}methyl)-4-methylpiperidine-4-carbonitrile
• 别名: 1-{2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]benzyl}-4-methylpiperidine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1528594
• LogD (pH = 7.4): 1.3317888
• Log P: 3.4170756
• 摩尔折射率: 111.1381 cm^3
• 极化性: 42.63437 Å^3
• 极化表面积: 33.51 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: 1.74
• LOG S: -2.53
• 极化表面积: 33.51 Å^2
• 可自由旋转的化学键: 4