1-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrrolidin-2-one

• ChemBase编号: 354861
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(ncc(CN2CCC(N3C(=O)CCC3)CC2)cn1)N1CCOCC1
• Canonical SMILES: O=C1CCCN1C1CCN(CC1)Cc1cnc(nc1)N1CCOCC1
• InChI: InChI=1S/C18H27N5O2/c24-17-2-1-5-23(17)16-3-6-21(7-4-16)14-15-12-19-18(20-13-15)22-8-10-25-11-9-22/h12-13,16H,1-11,14H2
• InChIKey: BGCOJFMYCDKMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• IUPAC传统名: 1-(1-{[2-(morpholin-4-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)pyrrolidin-2-one
• 别名: 1-{1-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]piperidin-4-yl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9044241
• LogD (pH = 7.4): -0.28740096
• Log P: 0.04016508
• 摩尔折射率: 97.3317 cm^3
• 极化性: 36.71635 Å^3
• 极化表面积: 61.8 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: -0.06
• LOG S: -2.98
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4