1-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-phenylethan-1-one

• ChemBase编号: 747056
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(ncc(CN2CC(C(=O)Cc3ccccc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(C1CCCN(C1)Cc1cnc(nc1)N(C)C)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-23(2)20-21-12-17(13-22-20)14-24-10-6-9-18(15-24)19(25)11-16-7-4-3-5-8-16/h3-5,7-8,12-13,18H,6,9-11,14-15H2,1-2H3
• InChIKey: DTDBPGJOKVMNPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-phenylethan-1-one
• IUPAC传统名: 1-(1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}piperidin-3-yl)-2-phenylethanone
• 别名: 1-(1-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-3-piperidinyl)-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.401755
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.234217
• LogD (pH = 7.4): 2.8476892
• Log P: 3.1709456
• 摩尔折射率: 102.1405 cm^3
• 极化性: 38.558414 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: 2.47
• LOG S: -2.77
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6