1-(1-benzothiophene-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 493791
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: C(=O)(N1CCN(Cc2ncccc2C)CC1)c1cc2c(scc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C20H21N3OS/c1-15-3-2-7-21-18(15)14-22-8-10-23(11-9-22)20(24)17-4-5-19-16(13-17)6-12-25-19/h2-7,12-13H,8-11,14H2,1H3
• InChIKey: ZPOFPMGVASZXJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophene-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(1-benzothiophene-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(1-benzothien-5-ylcarbonyl)-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6323752
• LogD (pH = 7.4): 3.0857136
• Log P: 3.0960765
• 摩尔折射率: 101.2947 cm^3
• 极化性: 39.79777 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.04
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3