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

• ChemBase编号: 382689
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CC(c2n(ccn2)C(C)C)CCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C23H30N4O/c1-14(2)27-12-10-24-22(27)18-7-6-11-26(13-18)23(28)21-17(5)19-15(3)8-9-16(4)20(19)25-21/h8-10,12,14,18,25H,6-7,11,13H2,1-5H3
• InChIKey: ZLMDCHMBIHFPGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.200411
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6024492
• LogD (pH = 7.4): 4.2301183
• Log P: 4.257529
• 摩尔折射率: 114.1192 cm^3
• 极化性: 44.009678 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: 2.44
• LOG S: -4.04
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3