4-{4-[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine

• ChemBase编号: 667910
• 分子式: C22H36N4O
• 平均质量: 372.54744
• 单一同位素质量: 372.28891179
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N2CCC(CC2)(OC)CC=C)CC1
• Canonical SMILES: CCCc1cc(nc(n1)C)N1CCC(CC1)N1CCC(CC1)(OC)CC=C
• InChI: InChI=1S/C22H36N4O/c1-5-7-19-17-21(24-18(3)23-19)26-13-8-20(9-14-26)25-15-11-22(27-4,10-6-2)12-16-25/h6,17,20H,2,5,7-16H2,1,3-4H3
• InChIKey: PGYPEXUCNUZNIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine
• IUPAC传统名: 4-{4-[4-methoxy-4-(prop-2-en-1-yl)piperidin-1-yl]piperidin-1-yl}-2-methyl-6-propylpyrimidine
• 别名: 4-allyl-4-methoxy-1'-(2-methyl-6-propylpyrimidin-4-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.298749
• LogD (pH = 7.4): 1.1587764
• Log P: 3.4121358
• 摩尔折射率: 113.6421 cm^3
• 极化性: 43.192352 Å^3
• 极化表面积: 41.49 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.22
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7