6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole

• ChemBase编号: 591363
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc3[nH]ccc3cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]cc2)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C23H23N5O/c29-23(19-4-3-18-7-10-25-21(18)14-19)28-12-1-2-20(16-28)22-26-11-13-27(22)15-17-5-8-24-9-6-17/h3-11,13-14,20,25H,1-2,12,15-16H2
• InChIKey: ORIQLWSXFPUSHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• IUPAC传统名: 6-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-indole
• 别名: 6-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-1H-indole

理论计算性质

JChem

• Acid pKa: 15.056618
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6150242
• LogD (pH = 7.4): 2.4990005
• Log P: 2.5306814
• 摩尔折射率: 112.4064 cm^3
• 极化性: 43.71841 Å^3
• 极化表面积: 66.81 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: 3
• 质子供体: 1
• Log P: 0.83
• LOG S: -1.42
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4