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

• ChemBase编号: 583888
• 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)N1C(CCn2cncc2)CCCC1
• Canonical SMILES: O=C(c1[nH]c2c(c1C)c(C)ccc2C)N1CCCCC1CCn1cncc1
• InChI: InChI=1S/C22H28N4O/c1-15-7-8-16(2)20-19(15)17(3)21(24-20)22(27)26-11-5-4-6-18(26)9-12-25-13-10-23-14-25/h7-8,10,13-14,18,24H,4-6,9,11-12H2,1-3H3
• InChIKey: ZKQRPFGVLRKVNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.195738
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.174458
• LogD (pH = 7.4): 3.6386304
• Log P: 3.7072854
• 摩尔折射率: 109.6355 cm^3
• 极化性: 42.24845 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.74
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4