1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione

• ChemBase编号: 339301
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: C(=O)(C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1)c1n(ccc1)C
• Canonical SMILES: O=C(C(=O)c1cccn1C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-22-10-3-6-17(22)18(25)20(26)23-11-7-16(8-12-23)19-21-9-13-24(19)14-15-4-2-5-15/h3,6,9-10,13,15-16H,2,4-5,7-8,11-12,14H2,1H3
• InChIKey: NFEIVCNBRCITFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-(1-methyl-1H-pyrrol-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
• 别名: 2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-1-(1-methyl-1H-pyrrol-2-yl)-2-oxoethanone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3972251
• LogD (pH = 7.4): 2.0470598
• Log P: 2.077577
• 摩尔折射率: 100.0357 cm^3
• 极化性: 38.03524 Å^3
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.59
• LOG S: -2.29
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 5