2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4,7-trimethyl-1H-indole

• ChemBase编号: 586753
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC(c2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1[nH]c2c(c1C)c(C)ccc2C
• InChI: InChI=1S/C22H28N4O/c1-5-25-13-10-23-21(25)17-8-11-26(12-9-17)22(27)20-16(4)18-14(2)6-7-15(3)19(18)24-20/h6-7,10,13,17,24H,5,8-9,11-12H2,1-4H3
• InChIKey: QAERYNGSGZHBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• IUPAC传统名: 2-[4-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-3,4,7-trimethyl-1H-indole
• 别名: 2-{[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]carbonyl}-3,4,7-trimethyl-1H-indole

理论计算性质

JChem

• Acid pKa: 14.201308
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0025399
• LogD (pH = 7.4): 3.6542454
• Log P: 3.6850464
• 摩尔折射率: 109.8544 cm^3
• 极化性: 42.1651 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.61
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3