2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 774426
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)NC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c1-16-20(22(28)24-17(2)23-16)14-21(27)25-19-11-7-13-26(15-19)12-6-10-18-8-4-3-5-9-18/h3-5,8-9,19H,6-7,10-15H2,1-2H3,(H,25,27)(H,23,24,28)
• InChIKey: QCDWABCRSBQUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(2,4-dimethyl-6-oxo-1,6-dihydro-5-pyrimidinyl)-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 9.3317375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4468809
• LogD (pH = 7.4): 0.25595292
• Log P: 1.2248492
• 摩尔折射率: 111.7101 cm^3
• 极化性: 42.688686 Å^3
• 极化表面积: 73.8 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.93
• 极化表面积: 78.09 Å^2