1-(1-benzofuran-3-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 640334
• 分子式: C22H27N5O2
• 平均质量: 393.48208
• 单一同位素质量: 393.21647513
• SMILES: c1(C(=O)N2CC(c3n(c(nn3)CN3CCCC3)C)CCC2)coc2c1cccc2
• Canonical SMILES: O=C(c1coc2c1cccc2)N1CCCC(C1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C22H27N5O2/c1-25-20(14-26-10-4-5-11-26)23-24-21(25)16-7-6-12-27(13-16)22(28)18-15-29-19-9-3-2-8-17(18)19/h2-3,8-9,15-16H,4-7,10-14H2,1H3
• InChIKey: GWKJTEUGSFDCDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzofuran-3-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(1-benzofuran-3-carbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-(1-benzofuran-3-ylcarbonyl)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.014950536
• LogD (pH = 7.4): 1.392639
• Log P: 1.5441511
• 摩尔折射率: 113.3322 cm^3
• 极化性: 43.31509 Å^3
• 极化表面积: 67.4 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: 5
• 质子供体: 0
• Log P: 1.53
• LOG S: -3.38
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4