1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 391999
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(C(=O)CCCc2sccc2)CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ncccc1C)CCCc1cccs1
• InChI: InChI=1S/C19H25N3OS/c1-16-5-3-9-20-18(16)15-21-10-12-22(13-11-21)19(23)8-2-6-17-7-4-14-24-17/h3-5,7,9,14H,2,6,8,10-13,15H2,1H3
• InChIKey: DJZSRCKGIPZGFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-4-(thiophen-2-yl)butan-1-one
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[4-(2-thienyl)butanoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4305615
• LogD (pH = 7.4): 2.9874866
• Log P: 3.002236
• 摩尔折射率: 98.2519 cm^3
• 极化性: 38.01441 Å^3
• 极化表面积: 36.44 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: 2.43
• LOG S: -2.48
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6