N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 437721
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)NCCN2CCC(CC2)c2ccccc2)c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1C(=O)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C21H28N4O/c1-2-6-20-19(15-22-16-24-20)21(26)23-11-14-25-12-9-18(10-13-25)17-7-4-3-5-8-17/h3-5,7-8,15-16,18H,2,6,9-14H2,1H3,(H,23,26)
• InChIKey: BBAFQKRLWPRDGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide
• 别名: N-[2-(4-phenylpiperidin-1-yl)ethyl]-4-propylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.18595
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24745306
• LogD (pH = 7.4): 2.0086393
• Log P: 2.6903603
• 摩尔折射率: 105.3215 cm^3
• 极化性: 40.030678 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: 2.33
• LOG S: -3.76
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7