1-methyl-4-[1-(1-{[4-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)ethyl]piperazine

• ChemBase编号: 568031
• 分子式: C24H34N4
• 平均质量: 378.55356
• 单一同位素质量: 378.27834711
• SMILES: N1(C(C2CCN(Cc3ccc(c4ncccc4)cc3)CC2)C)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccc(cc1)c1ccccn1)C
• InChI: InChI=1S/C24H34N4/c1-20(28-17-15-26(2)16-18-28)22-10-13-27(14-11-22)19-21-6-8-23(9-7-21)24-5-3-4-12-25-24/h3-9,12,20,22H,10-11,13-19H2,1-2H3
• InChIKey: COMVBQWZXFQKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(1-{[4-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)ethyl]piperazine
• IUPAC传统名: 1-methyl-4-[1-(1-{[4-(pyridin-2-yl)phenyl]methyl}piperidin-4-yl)ethyl]piperazine
• 别名: 1-methyl-4-{1-[1-(4-pyridin-2-ylbenzyl)piperidin-4-yl]ethyl}piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.004026
• LogD (pH = 7.4): -0.1322577
• Log P: 3.4811473
• 摩尔折射率: 117.946 cm^3
• 极化性: 47.572853 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: 2.61
• LOG S: -3.18
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5