3-(1-methylpiperidin-3-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide

• ChemBase编号: 816826
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1c(nccc1c1ccccc1)CCNC(=O)CCC1CN(CCC1)C
• Canonical SMILES: CN1CCCC(C1)CCC(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-25-15-5-6-17(16-25)9-10-21(26)23-14-12-20-22-13-11-19(24-20)18-7-3-2-4-8-18/h2-4,7-8,11,13,17H,5-6,9-10,12,14-16H2,1H3,(H,23,26)
• InChIKey: CYDQJNKDKWVTSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-3-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpiperidin-3-yl)-N-[2-(4-phenylpyrimidin-2-yl)ethyl]propanamide
• 别名: 3-(1-methyl-3-piperidinyl)-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.817616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.44914195
• LogD (pH = 7.4): 1.1698745
• Log P: 2.866327
• 摩尔折射率: 104.4392 cm^3
• 极化性: 41.78754 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.13
• LOG S: -3.59
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7