2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)ethan-1-one

• ChemBase编号: 340638
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(ncc(CN2CC(C(=O)Cc3ccccc3)CCC2)cn1)N1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C22H28N4O/c27-21(13-18-7-2-1-3-8-18)20-9-6-10-25(17-20)16-19-14-23-22(24-15-19)26-11-4-5-12-26/h1-3,7-8,14-15,20H,4-6,9-13,16-17H2
• InChIKey: NAZGXQYEDHOPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)ethan-1-one
• IUPAC传统名: 2-phenyl-1-(1-{[2-(pyrrolidin-1-yl)pyrimidin-5-yl]methyl}piperidin-3-yl)ethanone
• 别名: 2-phenyl-1-(1-{[2-(1-pyrrolidinyl)-5-pyrimidinyl]methyl}-3-piperidinyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.401756
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6425948
• LogD (pH = 7.4): 3.2548914
• Log P: 3.5767431
• 摩尔折射率: 109.6815 cm^3
• 极化性: 41.51329 Å^3
• 极化表面积: 49.33 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: 2.91
• LOG S: -3.33
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6