1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 388580
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H27N3O2/c1-3-5-18-7-8-21-20(14-18)17(2)22(28-21)23(27)26-12-10-25(11-13-26)16-19-6-4-9-24-15-19/h4,6-9,14-15H,3,5,10-13,16H2,1-2H3
• InChIKey: ORVYIMUKCLQNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-(3-methyl-5-propyl-1-benzofuran-2-carbonyl)-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-[(3-methyl-5-propyl-1-benzofuran-2-yl)carbonyl]-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0080566
• LogD (pH = 7.4): 3.6036563
• Log P: 3.620263
• 摩尔折射率: 111.4386 cm^3
• 极化性: 43.469467 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.17
• LOG S: -3.93
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 3