3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase编号: 376346
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(CC3)C)CCC2)sc2c(c1)cccc2
• Canonical SMILES: CN1CCN(CC1)C(=O)CCC1CCCN(C1)C(=O)c1cc2c(s1)cccc2
• InChI: InChI=1S/C22H29N3O2S/c1-23-11-13-24(14-12-23)21(26)9-8-17-5-4-10-25(16-17)22(27)20-15-18-6-2-3-7-19(18)28-20/h2-3,6-7,15,17H,4-5,8-14,16H2,1H3
• InChIKey: XJQAZFHAEVARRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC传统名: 3-[1-(1-benzothiophene-2-carbonyl)piperidin-3-yl]-1-(4-methylpiperazin-1-yl)propan-1-one
• 别名: 1-{3-[1-(1-benzothien-2-ylcarbonyl)-3-piperidinyl]propanoyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.98646057
• LogD (pH = 7.4): 2.3886456
• Log P: 2.551466
• 摩尔折射率: 113.2007 cm^3
• 极化性: 44.56096 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -2.28
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4