2-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-1-methyl-1H-indole

• ChemBase编号: 743293
• 分子式: C23H26N2O3
• 平均质量: 378.46414
• 单一同位素质量: 378.1943427
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cc2c(n1C)cccc2
• InChI: InChI=1S/C23H26N2O3/c1-24-21-8-4-3-7-18(21)14-22(24)23(26)25-13-5-6-17(15-25)16-28-20-11-9-19(27-2)10-12-20/h3-4,7-12,14,17H,5-6,13,15-16H2,1-2H3
• InChIKey: MLJAWEKZYVELGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-1-methyl-1H-indole
• IUPAC传统名: 2-[3-(4-methoxyphenoxymethyl)piperidine-1-carbonyl]-1-methylindole
• 别名: 2-({3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}carbonyl)-1-methyl-1H-indole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5103748
• LogD (pH = 7.4): 3.5103748
• Log P: 3.5103748
• 摩尔折射率: 109.9571 cm^3
• 极化性: 43.25049 Å^3
• 极化表面积: 43.7 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: 0
• Log P: 2.89
• LOG S: -4.43
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 5