5-[3-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2,3-dimethyl-1H-indole

• ChemBase编号: 679828
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: N1(C(=O)c2cc3c(c([nH]c3cc2)C)C)CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C19H22N4O/c1-12-13(2)22-17-6-5-14(10-16(12)17)19(24)23-9-3-4-15(11-23)18-20-7-8-21-18/h5-8,10,15,22H,3-4,9,11H2,1-2H3,(H,20,21)
• InChIKey: MPBRMZRZMNMTDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.868123
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.7571679
• LogD (pH = 7.4): 2.4704611
• Log P: 2.5131874
• 摩尔折射率: 95.2449 cm^3
• 极化性: 36.783627 Å^3
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.6
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 2