1-[(3-methyl-1-benzofuran-2-yl)methyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 592938
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(c(c2c(o1)cccc2)C)CN1CCN(Cc2cnccc2)CC1
• Canonical SMILES: Cc1c(CN2CCN(CC2)Cc2cccnc2)oc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c1-16-18-6-2-3-7-19(18)24-20(16)15-23-11-9-22(10-12-23)14-17-5-4-8-21-13-17/h2-8,13H,9-12,14-15H2,1H3
• InChIKey: PXHONSGMXCJEHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29268706
• LogD (pH = 7.4): 2.0692039
• Log P: 2.8611088
• 摩尔折射率: 96.8663 cm^3
• 极化性: 38.591652 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.87
• LOG S: -0.83
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 4