1-(4-{3-[({[5-(2-methylpropyl)thiophen-2-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 592795
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c1(N2CCN(C(=O)C)CC2)c(CNCc2sc(cc2)CC(C)C)cccn1
• Canonical SMILES: CC(Cc1ccc(s1)CNCc1cccnc1N1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C21H30N4OS/c1-16(2)13-19-6-7-20(27-19)15-22-14-18-5-4-8-23-21(18)25-11-9-24(10-12-25)17(3)26/h4-8,16,22H,9-15H2,1-3H3
• InChIKey: PKYDKYQUKHUKAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[({[5-(2-methylpropyl)thiophen-2-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[({[5-(2-methylpropyl)thiophen-2-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-[(5-isobutyl-2-thienyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96338224
• LogD (pH = 7.4): 2.7366023
• Log P: 3.5498092
• 摩尔折射率: 112.4449 cm^3
• 极化性: 42.83208 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: 1.31
• LOG S: -3.79
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6