({4-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 412843
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)c2cnc(nc2)CC)C(c2ccc(CN(C)C)cc2)CCCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C
• InChI: InChI=1S/C21H28N4O/c1-4-20-22-13-18(14-23-20)21(26)25-12-6-5-7-19(25)17-10-8-16(9-11-17)15-24(2)3/h8-11,13-14,19H,4-7,12,15H2,1-3H3
• InChIKey: QMAAYEANYHOSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(2-ethylpyrimidine-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(2-ethyl-5-pyrimidinyl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24840914
• LogD (pH = 7.4): 1.4384618
• Log P: 2.966384
• 摩尔折射率: 105.8129 cm^3
• 极化性: 40.10132 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: 1.57
• LOG S: -3.11
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 5