3-cyclopentyl-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 397579
• 分子式: C18H27N3O
• 平均质量: 301.42648
• 单一同位素质量: 301.2154125
• SMILES: N1(C(=O)CCC2CCCC2)CCC(c2ncncc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ncncc1C)CCC1CCCC1
• InChI: InChI=1S/C18H27N3O/c1-14-12-19-13-20-18(14)16-8-10-21(11-9-16)17(22)7-6-15-4-2-3-5-15/h12-13,15-16H,2-11H2,1H3
• InChIKey: VZWSLZHEHMJHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-[4-(5-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• 别名: 4-[1-(3-cyclopentylpropanoyl)piperidin-4-yl]-5-methylpyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7101264
• LogD (pH = 7.4): 2.7101505
• Log P: 2.710151
• 摩尔折射率: 88.1298 cm^3
• 极化性: 33.992313 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.74
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4