dimethyl[2-({1-[2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}oxy)ethyl]amine

• ChemBase编号: 768861
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C(=O)(N1CCC(CC1)OCCN(C)C)c1cnc(nc1)C(C)C
• Canonical SMILES: CN(CCOC1CCN(CC1)C(=O)c1cnc(nc1)C(C)C)C
• InChI: InChI=1S/C17H28N4O2/c1-13(2)16-18-11-14(12-19-16)17(22)21-7-5-15(6-8-21)23-10-9-20(3)4/h11-13,15H,5-10H2,1-4H3
• InChIKey: FZWSBFJLPFCJMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[2-({1-[2-(propan-2-yl)pyrimidine-5-carbonyl]piperidin-4-yl}oxy)ethyl]amine
• IUPAC传统名: (2-{[1-(2-isopropylpyrimidine-5-carbonyl)piperidin-4-yl]oxy}ethyl)dimethylamine
• 别名: 2-({1-[(2-isopropylpyrimidin-5-yl)carbonyl]piperidin-4-yl}oxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.2787344
• LogD (pH = 7.4): -0.5757969
• Log P: 0.9042978
• 摩尔折射率: 91.9145 cm^3
• 极化性: 34.893288 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.9
• LOG S: -2.08
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6