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

• ChemBase编号: 853854
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: c1(ncc(CN2C(CCN3C(=O)CCC3)CCCC2)cn1)N1CCCCC1
• Canonical SMILES: O=C1CCCN1CCC1CCCCN1Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C21H33N5O/c27-20-8-6-13-24(20)14-9-19-7-2-5-12-26(19)17-18-15-22-21(23-16-18)25-10-3-1-4-11-25/h15-16,19H,1-14,17H2
• InChIKey: ICXMUSYKBUXTEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(1-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}piperidin-2-yl)ethyl]pyrrolidin-2-one
• 别名: 1-[2-(1-{[2-(1-piperidinyl)-5-pyrimidinyl]methyl}-2-piperidinyl)ethyl]-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4469907
• LogD (pH = 7.4): 1.3221748
• Log P: 2.070963
• 摩尔折射率: 109.6448 cm^3
• 极化性: 41.52957 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.83
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6