1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 386070
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C19H27N3O/c1-14-3-4-18-17(11-14)15(2)19(23-18)13-21-7-9-22(10-8-21)16-5-6-20-12-16/h3-4,11,16,20H,5-10,12-13H2,1-2H3
• InChIKey: HPXODDSXWAQXPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.4247644
• LogD (pH = 7.4): -1.4145311
• Log P: 2.4515278
• 摩尔折射率: 94.7428 cm^3
• 极化性: 37.977844 Å^3
• 极化表面积: 31.65 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: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -2.02
• 极化表面积: 31.65 Å^2
• 可自由旋转的化学键: 3