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

• ChemBase编号: 772801
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)N1CCC(c2n(CC3CC3)ccn2)CC1
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C22H24N4O2/c27-21-18(13-17-3-1-2-4-19(17)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: VZAACYMATBDNLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-1H-quinolin-2-one
• 别名: 3-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 12.772038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.422993
• LogD (pH = 7.4): 2.072826
• Log P: 2.1033452
• 摩尔折射率: 108.9995 cm^3
• 极化性: 40.64489 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: 1.41
• LOG S: -3.15
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 4