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

• ChemBase编号: 668164
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CC(Cn3cncc3)CCC1)c2)C)C
• Canonical SMILES: O=C(c1ccc2c(c1)c(C)c([nH]2)C)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C20H24N4O/c1-14-15(2)22-19-6-5-17(10-18(14)19)20(25)24-8-3-4-16(12-24)11-23-9-7-21-13-23/h5-7,9-10,13,16,22H,3-4,8,11-12H2,1-2H3
• InChIKey: VKNFXLRWSJHKDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.126572
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9676396
• LogD (pH = 7.4): 2.431851
• Log P: 2.500229
• 摩尔折射率: 100.2989 cm^3
• 极化性: 38.628567 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: 1.58
• LOG S: -3.0
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3