1-methyl-4-[1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]piperazine

• ChemBase编号: 523203
• 分子式: C15H23N3OS
• 平均质量: 293.42762
• 单一同位素质量: 293.15618337
• SMILES: N1(C(=O)c2sc(cc2)C)CC(N2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)C1CCN(C1)C(=O)c1ccc(s1)C
• InChI: InChI=1S/C15H23N3OS/c1-12-3-4-14(20-12)15(19)18-6-5-13(11-18)17-9-7-16(2)8-10-17/h3-4,13H,5-11H2,1-2H3
• InChIKey: POLHKLAJFBICMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]piperazine
• IUPAC传统名: 1-methyl-4-[1-(5-methylthiophene-2-carbonyl)pyrrolidin-3-yl]piperazine
• 别名: 1-methyl-4-{1-[(5-methyl-2-thienyl)carbonyl]pyrrolidin-3-yl}piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8669519
• LogD (pH = 7.4): 0.9017693
• Log P: 1.6439464
• 摩尔折射率: 83.5118 cm^3
• 极化性: 31.762995 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.2
• LOG S: -2.82
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2