1-(4-{3-[({[4-(2-methylpropyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 363572
• 分子式: C23H32N4O
• 平均质量: 380.52638
• 单一同位素质量: 380.25761166
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2ccc(CC(C)C)cc2)cccn1
• Canonical SMILES: CC(Cc1ccc(cc1)CNCc1cccnc1N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C23H32N4O/c1-18(2)15-20-6-8-21(9-7-20)16-24-17-22-5-4-10-25-23(22)27-13-11-26(12-14-27)19(3)28/h4-10,18,24H,11-17H2,1-3H3
• InChIKey: OPYQDWPVHPDJEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[({[4-(2-methylpropyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[({[4-(2-methylpropyl)phenyl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-(4-isobutylbenzyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68710226
• LogD (pH = 7.4): 2.4092846
• Log P: 3.5044885
• 摩尔折射率: 115.6169 cm^3
• 极化性: 44.19802 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.64
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6