3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 852373
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)nc(nc(c1)C)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C22H28N4O2/c1-15-5-4-6-19(13-15)25-21(27)8-7-18-9-11-26(12-10-18)22(28)20-14-16(2)23-17(3)24-20/h4-6,13-14,18H,7-12H2,1-3H3,(H,25,27)
• InChIKey: QMTFMSLYQOERAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0510178
• LogD (pH = 7.4): 3.0511212
• Log P: 3.0511227
• 摩尔折射率: 111.3145 cm^3
• 极化性: 41.469234 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -6.23
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5