2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 744594
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N2CC(c3n(CC4CC4)ccn3)CCC2)[nH]c2c(c1)cccc2
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c26-21(19-12-16-4-1-2-6-18(16)23-19)25-10-3-5-17(14-25)20-22-9-11-24(20)13-15-7-8-15/h1-2,4,6,9,11-12,15,17,23H,3,5,7-8,10,13-14H2
• InChIKey: AYIBINOQXHGKHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.329205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.057822
• LogD (pH = 7.4): 2.6956713
• Log P: 2.724459
• 摩尔折射率: 101.7702 cm^3
• 极化性: 39.82302 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: 1.08
• LOG S: -2.66
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4