5-propyl-4-{4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 749777
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(N2CCC(N3CC(OCc4cnccc4)CCC3)CC2)ncncc1CCC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H33N5O/c1-2-5-20-15-25-18-26-23(20)27-12-8-21(9-13-27)28-11-4-7-22(16-28)29-17-19-6-3-10-24-14-19/h3,6,10,14-15,18,21-22H,2,4-5,7-9,11-13,16-17H2,1H3
• InChIKey: VITHUBPRCZQEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-propyl-4-{4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 5-propyl-4-{4-[3-(pyridin-3-ylmethoxy)piperidin-1-yl]piperidin-1-yl}pyrimidine
• 别名: 1'-(5-propylpyrimidin-4-yl)-3-(pyridin-3-ylmethoxy)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.25108498
• LogD (pH = 7.4): 1.4882964
• Log P: 3.1069913
• 摩尔折射率: 117.8691 cm^3
• 极化性: 44.83257 Å^3
• 极化表面积: 54.38 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: 2.8
• LOG S: -2.17
• 极化表面积: 54.38 Å^2
• 可自由旋转的化学键: 7