3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 574241
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: N1(Cc2ncccc2C)CCN(CCC(=O)NCc2sccc2)CC1
• Canonical SMILES: O=C(NCc1cccs1)CCN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H26N4OS/c1-16-4-2-7-20-18(16)15-23-11-9-22(10-12-23)8-6-19(24)21-14-17-5-3-13-25-17/h2-5,7,13H,6,8-12,14-15H2,1H3,(H,21,24)
• InChIKey: GQDXKQXGVDDHHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-N-(thiophen-2-ylmethyl)propanamide
• 别名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.332852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6507906
• LogD (pH = 7.4): 1.1501797
• Log P: 1.908067
• 摩尔折射率: 102.0183 cm^3
• 极化性: 39.541218 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: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.43
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7