1-(6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyridin-3-yl)ethan-1-one

• ChemBase编号: 717109
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: N1(c2ncc(C(=O)C)cc2)CC(C2CCN(Cc3cnccc3)CC2)CC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCC(C1)C1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C22H28N4O/c1-17(27)20-4-5-22(24-14-20)26-12-8-21(16-26)19-6-10-25(11-7-19)15-18-3-2-9-23-13-18/h2-5,9,13-14,19,21H,6-8,10-12,15-16H2,1H3
• InChIKey: YFMWKNPUJWBZFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-(6-{3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl}pyridin-3-yl)ethanone
• 别名: 1-(6-{3-[1-(3-pyridinylmethyl)-4-piperidinyl]-1-pyrrolidinyl}-3-pyridinyl)ethanone

理论计算性质

JChem

• Acid pKa: 16.075748
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8342266
• LogD (pH = 7.4): 1.0325829
• Log P: 2.2679846
• 摩尔折射率: 109.1888 cm^3
• 极化性: 41.48707 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: 2.7
• LOG S: -3.67
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5