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

• ChemBase编号: 830791
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N2CCC(c3n(CC4CC4)ccn3)CC2)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: O=C(c1c[nH]c(=O)c2c1cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H24N4O2/c27-21-18-4-2-1-3-17(18)19(13-24-21)22(28)25-10-7-16(8-11-25)20-23-9-12-26(20)14-15-5-6-15/h1-4,9,12-13,15-16H,5-8,10-11,14H2,(H,24,27)
• InChIKey: YEWVTGJNHOCGGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0539236
• LogD (pH = 7.4): 1.7037339
• Log P: 1.7342767
• 摩尔折射率: 107.081 cm^3
• 极化性: 40.435226 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: 1.28
• LOG S: -3.04
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4