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

• ChemBase编号: 831760
• 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(Cn2c(ncc2)C)CC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C22H28N4O/c1-14-5-6-15(2)20-19(14)16(3)21(24-20)22(27)25-10-7-18(8-11-25)13-26-12-9-23-17(26)4/h5-6,9,12,18,24H,7-8,10-11,13H2,1-4H3
• InChIKey: TUMRXPURXSMUDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.201338
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3163602
• LogD (pH = 7.4): 3.084725
• Log P: 3.3290195
• 摩尔折射率: 109.6486 cm^3
• 极化性: 42.08765 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: 1.79
• LOG S: -3.39
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3