1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine

• ChemBase编号: 361607
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H28N4O/c1-14(2)17-7-9-18(10-8-17)24-19-6-5-11-25(13-19)21(26)20-12-15(3)22-16(4)23-20/h7-10,12,14,19,24H,5-6,11,13H2,1-4H3
• InChIKey: BDBYCMSNWRABBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-[4-(propan-2-yl)phenyl]piperidin-3-amine
• IUPAC传统名: 1-(2,6-dimethylpyrimidine-4-carbonyl)-N-(4-isopropylphenyl)piperidin-3-amine
• 别名: 1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-N-(4-isopropylphenyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3056958
• LogD (pH = 7.4): 3.4050848
• Log P: 3.406511
• 摩尔折射率: 106.1228 cm^3
• 极化性: 39.56679 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -5.29
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3