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

• ChemBase编号: 436714
• 分子式: C24H30N4O
• 平均质量: 390.5212
• 单一同位素质量: 390.2419616
• SMILES: c12[nH]c(c(c2cccc1C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)C)C
• Canonical SMILES: O=C(c1cccc2c1[nH]c(c2C)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C24H30N4O/c1-16-17(2)26-22-20(16)7-4-8-21(22)24(29)27-12-9-19(10-13-27)23-25-11-14-28(23)15-18-5-3-6-18/h4,7-8,11,14,18-19,26H,3,5-6,9-10,12-13,15H2,1-2H3
• InChIKey: FTLBGAMZMAORRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.085136
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1257496
• LogD (pH = 7.4): 3.7755842
• Log P: 3.8061018
• 摩尔折射率: 116.8386 cm^3
• 极化性: 45.193817 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: 2.89
• LOG S: -4.51
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4