4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 790795
• 分子式: C20H33N5O
• 平均质量: 359.50892
• 单一同位素质量: 359.2685107
• SMILES: n1c(nc(cc1N1CCC(N2CC(OC)CCC2)CC1)C)N1CCCC1
• Canonical SMILES: COC1CCCN(C1)C1CCN(CC1)c1cc(C)nc(n1)N1CCCC1
• InChI: InChI=1S/C20H33N5O/c1-16-14-19(22-20(21-16)24-9-3-4-10-24)23-12-7-17(8-13-23)25-11-5-6-18(15-25)26-2/h14,17-18H,3-13,15H2,1-2H3
• InChIKey: IDRLPSYPLHUQJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 4-[4-(3-methoxypiperidin-1-yl)piperidin-1-yl]-6-methyl-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 3-methoxy-1'-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.4810143
• LogD (pH = 7.4): 0.24258377
• Log P: 2.5216296
• 摩尔折射率: 107.6773 cm^3
• 极化性: 40.23223 Å^3
• 极化表面积: 44.73 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: 4
• 质子供体: 0
• Log P: 2.98
• LOG S: -3.36
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 4