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

• ChemBase编号: 831972
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(C(=O)Cc2ncccc2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)C1CCN(CC1)Cc1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C22H28N4O/c27-22(14-21-5-1-2-10-24-21)26-13-8-20(17-26)19-6-11-25(12-7-19)16-18-4-3-9-23-15-18/h1-5,9-10,15,19-20H,6-8,11-14,16-17H2
• InChIKey: JHLZFZFMVNLURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(pyridin-2-yl)-1-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}ethanone
• 别名: 2-(2-oxo-2-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3177246
• LogD (pH = 7.4): 0.43818644
• Log P: 1.671844
• 摩尔折射率: 106.5951 cm^3
• 极化性: 41.501434 Å^3
• 极化表面积: 49.33 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: 2.53
• LOG S: -2.78
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5