4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 624630
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)CN1CC(C(=O)NCc2cnccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1oc2c(c1C)cc(cc2)C)NCc1cccnc1
• InChI: InChI=1S/C22H26N4O2/c1-15-5-6-20-18(10-15)16(2)21(28-20)14-26-9-8-24-19(13-26)22(27)25-12-17-4-3-7-23-11-17/h3-7,10-11,19,24H,8-9,12-14H2,1-2H3,(H,25,27)
• InChIKey: RMNCZHFGVMFDHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-(pyridin-3-ylmethyl)piperazine-2-carboxamide
• 别名: 4-[(3,5-dimethyl-1-benzofuran-2-yl)methyl]-N-(3-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.918013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9458022
• LogD (pH = 7.4): 0.8260927
• Log P: 2.0981553
• 摩尔折射率: 109.1616 cm^3
• 极化性: 43.358063 Å^3
• 极化表面积: 70.4 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: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -2.44
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 5