N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-4-propylpyrimidine-5-carboxamide

• ChemBase编号: 437229
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: C(=O)(c1c(ncnc1)CCC)N(CCc1ccccc1)C1CCN(CC1)C
• Canonical SMILES: CCCc1ncncc1C(=O)N(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C22H30N4O/c1-3-7-21-20(16-23-17-24-21)22(27)26(19-11-13-25(2)14-12-19)15-10-18-8-5-4-6-9-18/h4-6,8-9,16-17,19H,3,7,10-15H2,1-2H3
• InChIKey: KBMSEWZMZNIEJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-4-propylpyrimidine-5-carboxamide
• IUPAC传统名: N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-4-propylpyrimidine-5-carboxamide
• 别名: N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-4-propyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11906669
• LogD (pH = 7.4): 1.6469665
• Log P: 2.664143
• 摩尔折射率: 110.2322 cm^3
• 极化性: 41.95156 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 2.73
• LOG S: -4.2
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7