N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-3-amine

• ChemBase编号: 790592
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)c(c(ncn1)C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncnc(c2C)C)C)ccc1OC
• InChI: InChI=1S/C22H32N4O2/c1-16-17(2)23-15-24-22(16)26-11-6-7-19(14-26)25(3)12-10-18-8-9-20(27-4)21(13-18)28-5/h8-9,13,15,19H,6-7,10-12,14H2,1-5H3
• InChIKey: OUJUZJIPFBABTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethylpyrimidin-4-yl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(5,6-dimethyl-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): -0.21024407
• LogD (pH = 7.4): 1.5703098
• Log P: 3.5790293
• 摩尔折射率: 114.6214 cm^3
• 极化性: 43.28584 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.0
• LOG S: -3.56
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 7