5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-methylpiperidin-2-one

• ChemBase编号: 848986
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: N1(C(=O)CCC(C1)(Cc1cc2c(OCO2)cc1)C)Cc1nc2c(cn1)CCC2
• Canonical SMILES: O=C1CCC(CN1Cc1ncc2c(n1)CCC2)(C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H25N3O3/c1-22(10-15-5-6-18-19(9-15)28-14-27-18)8-7-21(26)25(13-22)12-20-23-11-16-3-2-4-17(16)24-20/h5-6,9,11H,2-4,7-8,10,12-14H2,1H3
• InChIKey: OTZKXLFIZGVRPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-methylpiperidin-2-one
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-ylmethyl)-1-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-methylpiperidin-2-one
• 别名: 5-(1,3-benzodioxol-5-ylmethyl)-1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-methylpiperidin-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3180401
• LogD (pH = 7.4): 3.318062
• Log P: 3.3180623
• 摩尔折射率: 104.3332 cm^3
• 极化性: 40.454697 Å^3
• 极化表面积: 64.55 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: 5
• 质子供体: 0
• Log P: 3.6
• LOG S: -5.51
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 4