N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-ethylpyrimidin-4-yl)-N-methylpiperidin-3-amine

• ChemBase编号: 350268
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(c2cc(ncn2)CC)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncnc(c2)CC)C)ccc1OC
• InChI: InChI=1S/C22H32N4O2/c1-5-18-14-22(24-16-23-18)26-11-6-7-19(15-26)25(2)12-10-17-8-9-20(27-3)21(13-17)28-4/h8-9,13-14,16,19H,5-7,10-12,15H2,1-4H3
• InChIKey: JLEWYNGNBYFMGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-ethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-ethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(6-ethyl-4-pyrimidinyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.005760732
• LogD (pH = 7.4): 1.7768605
• Log P: 3.7661438
• 摩尔折射率: 114.2071 cm^3
• 极化性: 43.361862 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.62
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 8