4,5-dimethyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidine

• ChemBase编号: 671388
• 分子式: C17H28N4
• 平均质量: 288.43102
• 单一同位素质量: 288.23139692
• SMILES: c1(c(c(ncn1)C)C)N1CCC(CN2CCCCC2)CC1
• Canonical SMILES: Cc1c(ncnc1C)N1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C17H28N4/c1-14-15(2)18-13-19-17(14)21-10-6-16(7-11-21)12-20-8-4-3-5-9-20/h13,16H,3-12H2,1-2H3
• InChIKey: KTXPZGLFAGLGGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,5-dimethyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidine
• IUPAC传统名: 4,5-dimethyl-6-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyrimidine
• 别名: 4,5-dimethyl-6-[4-(1-piperidinylmethyl)-1-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2007029
• LogD (pH = 7.4): -0.057257347
• Log P: 2.7348013
• 摩尔折射率: 89.5082 cm^3
• 极化性: 33.533436 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -2.77
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 3