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

• ChemBase编号: 543731
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(ncc(CN2CCC(CC2)(C(=O)C)c2ccccc2)cn1)N1CCCC1
• Canonical SMILES: CC(=O)C1(CCN(CC1)Cc1cnc(nc1)N1CCCC1)c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-18(27)22(20-7-3-2-4-8-20)9-13-25(14-10-22)17-19-15-23-21(24-16-19)26-11-5-6-12-26/h2-4,7-8,15-16H,5-6,9-14,17H2,1H3
• InChIKey: ICUUZAMSEOZKTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-(4-phenyl-1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-4-yl)ethanone
• 别名: 1-(4-phenyl-1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-4-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 18.603271
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.266885
• LogD (pH = 7.4): 2.9116938
• Log P: 3.276314
• 摩尔折射率: 109.7096 cm^3
• 极化性: 41.512306 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: 2.51
• LOG S: -2.99
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5