5-methoxy-2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole

• ChemBase编号: 380906
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(C(=O)N2CC(c3n(ccn3)C)CCC2)[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H22N4O2/c1-22-9-7-20-18(22)13-4-3-8-23(12-13)19(24)17-11-14-10-15(25-2)5-6-16(14)21-17/h5-7,9-11,13,21H,3-4,8,12H2,1-2H3
• InChIKey: QKEPUSGJTYIFEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-2-[3-(1-methyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• IUPAC传统名: 5-methoxy-2-[3-(1-methylimidazol-2-yl)piperidine-1-carbonyl]-1H-indole
• 别名: 5-methoxy-2-{[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 12.656528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1038285
• LogD (pH = 7.4): 1.7554239
• Log P: 1.7862105
• 摩尔折射率: 96.2914 cm^3
• 极化性: 37.532417 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.06
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 3