3-(pyridin-3-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one

• ChemBase编号: 850406
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: N1(C(=O)CCc2cnccc2)CC(C2CCN(c3ncccn3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)c1ncccn1)CCc1cccnc1
• InChI: InChI=1S/C21H27N5O/c27-20(5-4-17-3-1-9-22-15-17)26-14-8-19(16-26)18-6-12-25(13-7-18)21-23-10-2-11-24-21/h1-3,9-11,15,18-19H,4-8,12-14,16H2
• InChIKey: WJNJIKUFPTXSHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• IUPAC传统名: 3-(pyridin-3-yl)-1-{3-[1-(pyrimidin-2-yl)piperidin-4-yl]pyrrolidin-1-yl}propan-1-one
• 别名: 2-(4-{1-[3-(3-pyridinyl)propanoyl]-3-pyrrolidinyl}-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7759937
• LogD (pH = 7.4): 1.8688068
• Log P: 1.8701575
• 摩尔折射率: 106.2212 cm^3
• 极化性: 40.222084 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -4.5
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 5