6-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 697586
• 分子式: C22H33N5O2
• 平均质量: 399.52972
• 单一同位素质量: 399.26342532
• SMILES: c1(N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)cc(ncn1)N(C)C
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)c2ncnc(c2)N(C)C)C)ccc1OC
• InChI: InChI=1S/C22H33N5O2/c1-25(2)21-14-22(24-16-23-21)27-11-6-7-18(15-27)26(3)12-10-17-8-9-19(28-4)20(13-17)29-5/h8-9,13-14,16,18H,6-7,10-12,15H2,1-5H3
• InChIKey: MDSXIYURTVLUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-(3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}piperidin-1-yl)-N,N-dimethylpyrimidin-4-amine
• 别名: 6-{3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-piperidinyl}-N,N-dimethyl-4-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.8287691
• LogD (pH = 7.4): 1.5852355
• Log P: 3.636739
• 摩尔折射率: 119.7308 cm^3
• 极化性: 44.57463 Å^3
• 极化表面积: 53.96 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: 3.1
• LOG S: -3.75
• 极化表面积: 53.96 Å^2
• 可自由旋转的化学键: 8