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

• ChemBase编号: 600631
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1(c(nnc1C1CCN(Cc2oc(cc2)CCC)CC1)CN1CCCC1)C
• Canonical SMILES: CCCc1ccc(o1)CN1CCC(CC1)c1nnc(n1C)CN1CCCC1
• InChI: InChI=1S/C21H33N5O/c1-3-6-18-7-8-19(27-18)15-26-13-9-17(10-14-26)21-23-22-20(24(21)2)16-25-11-4-5-12-25/h7-8,17H,3-6,9-16H2,1-2H3
• InChIKey: QNRHNAXHUSABFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.1678603
• LogD (pH = 7.4): 1.0072589
• Log P: 2.0994236
• 摩尔折射率: 110.9816 cm^3
• 极化性: 41.699284 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -3.5
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 7