dimethyl({2-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl})amine

• ChemBase编号: 418065
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(C(=O)N2C(CCN(C)C)CCCC2)c(nc(nc1)C)c1ccccc1
• Canonical SMILES: CN(CCC1CCCCN1C(=O)c1cnc(nc1c1ccccc1)C)C
• InChI: InChI=1S/C21H28N4O/c1-16-22-15-19(20(23-16)17-9-5-4-6-10-17)21(26)25-13-8-7-11-18(25)12-14-24(2)3/h4-6,9-10,15,18H,7-8,11-14H2,1-3H3
• InChIKey: AWQVIFVRXOHWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({2-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl})amine
• IUPAC传统名: dimethyl({2-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-2-yl]ethyl})amine
• 别名: N,N-dimethyl-2-{1-[(2-methyl-4-phenyl-5-pyrimidinyl)carbonyl]-2-piperidinyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.61891747
• LogD (pH = 7.4): 0.9174221
• Log P: 2.7775826
• 摩尔折射率: 105.6794 cm^3
• 极化性: 41.492855 Å^3
• 极化表面积: 49.33 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: 0
• Log P: 1.42
• LOG S: -2.98
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5