5-methoxy-3-methyl-2-({2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-1H-indole

• ChemBase编号: 735429
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCCCC1CCn1ccnc1C
• InChI: InChI=1S/C22H30N4O/c1-16-20-14-19(27-3)7-8-21(20)24-22(16)15-26-11-5-4-6-18(26)9-12-25-13-10-23-17(25)2/h7-8,10,13-14,18,24H,4-6,9,11-12,15H2,1-3H3
• InChIKey: OKBZWKYFONPDTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.042503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8244206
• LogD (pH = 7.4): 1.3232442
• Log P: 3.2892404
• 摩尔折射率: 110.1279 cm^3
• 极化性: 43.466026 Å^3
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.39
• 极化表面积: 46.08 Å^2
• 可自由旋转的化学键: 6