N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinoline-3-carbonyl)piperidin-3-amine

• ChemBase编号: 637439
• 分子式: C26H31N3O3
• 平均质量: 433.54264
• 单一同位素质量: 433.23654187
• SMILES: N1(C(=O)c2cc3c(nc2)cccc3)CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cnc3c(c2)cccc3)C)ccc1OC
• InChI: InChI=1S/C26H31N3O3/c1-28(14-12-19-10-11-24(31-2)25(15-19)32-3)22-8-6-13-29(18-22)26(30)21-16-20-7-4-5-9-23(20)27-17-21/h4-5,7,9-11,15-17,22H,6,8,12-14,18H2,1-3H3
• InChIKey: RMSWGAQTUAECTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinoline-3-carbonyl)piperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(quinoline-3-carbonyl)piperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-(3-quinolinylcarbonyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4617058
• LogD (pH = 7.4): 2.1000226
• Log P: 3.6108937
• 摩尔折射率: 126.3754 cm^3
• 极化性: 49.877888 Å^3
• 极化表面积: 54.9 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: 3.73
• LOG S: -3.81
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5