N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine

• ChemBase编号: 670138
• 分子式: C25H33N5O2
• 平均质量: 435.56182
• 单一同位素质量: 435.26342532
• SMILES: n1(c(CN2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)ccc1)c1ncccn1
• Canonical SMILES: COc1ccc(cc1OC)CCN(C1CCCN(C1)Cc1cccn1c1ncccn1)C
• InChI: InChI=1S/C25H33N5O2/c1-28(16-11-20-9-10-23(31-2)24(17-20)32-3)21-7-4-14-29(18-21)19-22-8-5-15-30(22)25-26-12-6-13-27-25/h5-6,8-10,12-13,15,17,21H,4,7,11,14,16,18-19H2,1-3H3
• InChIKey: CMQGASSUSPJRPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.18397646
• LogD (pH = 7.4): 1.554016
• Log P: 3.7334387
• 摩尔折射率: 138.3652 cm^3
• 极化性: 49.309326 Å^3
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.41
• LOG S: -2.54
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 7