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

• ChemBase编号: 375638
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H24N4O2/c27-20-13-19(24-18-4-2-1-3-17(18)20)22(28)25-10-7-16(8-11-25)21-23-9-12-26(21)14-15-5-6-15/h1-4,9,12-13,15-16H,5-8,10-11,14H2,(H,24,27)
• InChIKey: VWQAJWVCXLVGNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.294929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8154892
• LogD (pH = 7.4): 2.4161956
• Log P: 2.4036605
• 摩尔折射率: 109.97 cm^3
• 极化性: 40.565643 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: 2.64
• LOG S: -4.2
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4