3-methyl-1-(2-methylpropyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one

• ChemBase编号: 547934
• 分子式: C20H33N3OS
• 平均质量: 363.56052
• 单一同位素质量: 363.23443369
• SMILES: C1(=O)N(CCN(C1C)Cc1sc(cc1)CN1CCCCC1)CC(C)C
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1ccc(s1)CN1CCCCC1)C
• InChI: InChI=1S/C20H33N3OS/c1-16(2)13-23-12-11-22(17(3)20(23)24)15-19-8-7-18(25-19)14-21-9-5-4-6-10-21/h7-8,16-17H,4-6,9-15H2,1-3H3
• InChIKey: XCANHGRLXOAADD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-4-{[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl}piperazin-2-one
• 别名: 1-isobutyl-3-methyl-4-{[5-(1-piperidinylmethyl)-2-thienyl]methyl}-2-piperazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.15400822
• LogD (pH = 7.4): 1.9823397
• Log P: 3.5116615
• 摩尔折射率: 105.9287 cm^3
• 极化性: 41.24485 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.37
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6