N-(3,4-dimethoxyphenyl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-amine

• ChemBase编号: 329542
• 分子式: C24H29N3O3
• 平均质量: 407.50536
• 单一同位素质量: 407.2208918
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CC(Nc2cc(c(cc2)OC)OC)CCC1)C)C
• Canonical SMILES: COc1ccc(cc1OC)NC1CCCN(C1)C(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C24H29N3O3/c1-15-16(2)25-23-19(15)8-5-9-20(23)24(28)27-12-6-7-18(14-27)26-17-10-11-21(29-3)22(13-17)30-4/h5,8-11,13,18,25-26H,6-7,12,14H2,1-4H3
• InChIKey: RNWABHNNZFCURA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethoxyphenyl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethoxyphenyl)-1-(2,3-dimethyl-1H-indole-7-carbonyl)piperidin-3-amine
• 别名: N-(3,4-dimethoxyphenyl)-1-[(2,3-dimethyl-1H-indol-7-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.084057
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.3242507
• LogD (pH = 7.4): 3.5048354
• Log P: 3.507704
• 摩尔折射率: 120.6276 cm^3
• 极化性: 46.147472 Å^3
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -6.43
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 3