6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 645719
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cc3[nH]ccc3cc2)CC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H24N4O/c26-21(18-4-3-16-5-8-22-19(16)13-18)24-10-6-17(7-11-24)20-23-9-12-25(20)14-15-1-2-15/h3-5,8-9,12-13,15,17,22H,1-2,6-7,10-11,14H2
• InChIKey: BZCQASRXNBIZIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.05713
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.9681983
• LogD (pH = 7.4): 2.618033
• Log P: 2.6485505
• 摩尔折射率: 102.0467 cm^3
• 极化性: 39.818306 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: 1.4
• LOG S: -2.94
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4