1-methyl-4-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine

• ChemBase编号: 611958
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1(C(c2ccc(c3ncc(CN4CCN(CC4)C)cc3)cc2)C)CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)c1ccc(cc1)C(N1CCCCC1)C
• InChI: InChI=1S/C24H34N4/c1-20(28-12-4-3-5-13-28)22-7-9-23(10-8-22)24-11-6-21(18-25-24)19-27-16-14-26(2)15-17-27/h6-11,18,20H,3-5,12-17,19H2,1-2H3
• InChIKey: FZAHRZRQRMYUEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine
• IUPAC传统名: 1-methyl-4-[(6-{4-[1-(piperidin-1-yl)ethyl]phenyl}pyridin-3-yl)methyl]piperazine
• 别名: 1-methyl-4-({6-[4-(1-piperidin-1-ylethyl)phenyl]pyridin-3-yl}methyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.3050005
• LogD (pH = 7.4): 0.63441855
• Log P: 3.7855034
• 摩尔折射率: 118.3616 cm^3
• 极化性: 47.567703 Å^3
• 极化表面积: 22.61 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: 2.22
• LOG S: -2.85
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5