N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-2-carbonyl)-N-methylpiperidin-3-amine

• ChemBase编号: 391298
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: c1(C(=O)N2CC(N(CCc3cc(c(cc3)OC)OC)C)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: COc1cc(CCN(C2CCCN(C2)C(=O)c2cc3c([nH]2)cccc3)C)ccc1OC
• InChI: InChI=1S/C25H31N3O3/c1-27(14-12-18-10-11-23(30-2)24(15-18)31-3)20-8-6-13-28(17-20)25(29)22-16-19-7-4-5-9-21(19)26-22/h4-5,7,9-11,15-16,20,26H,6,8,12-14,17H2,1-3H3
• InChIKey: IWRFYUDAOAOWFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-2-carbonyl)-N-methylpiperidin-3-amine
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indole-2-carbonyl)-N-methylpiperidin-3-amine
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(1H-indol-2-ylcarbonyl)-N-methyl-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 12.328161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32417992
• LogD (pH = 7.4): 1.9611745
• Log P: 3.4720023
• 摩尔折射率: 123.4181 cm^3
• 极化性: 48.467945 Å^3
• 极化表面积: 57.8 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: 4
• 质子供体: 1
• Log P: 3.84
• LOG S: -4.72
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 5