4-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 531626
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC3CCC3)CCC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H26N4O2/c28-22-19-9-2-1-8-18(19)20(13-25-22)23(29)27-11-4-7-17(15-27)21-24-10-12-26(21)14-16-5-3-6-16/h1-2,8-10,12-13,16-17H,3-7,11,14-15H2,(H,25,28)
• InChIKey: JREVJEGNZIWMSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6681147
• LogD (pH = 7.4): 2.3059442
• Log P: 2.3347528
• 摩尔折射率: 111.528 cm^3
• 极化性: 42.274853 Å^3
• 极化表面积: 67.23 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: 1.89
• LOG S: -3.66
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4