7-chloro-4-methyl-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

• ChemBase编号: 412701
• 分子式: C21H25ClN4
• 平均质量: 368.903
• 单一同位素质量: 368.1767745
• SMILES: c1(n(ccn1)C(C)C)C1CCN(c2nc3c(c(c2)C)ccc(c3)Cl)CC1
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N1CCC(CC1)c1nccn1C(C)C
• InChI: InChI=1S/C21H25ClN4/c1-14(2)26-11-8-23-21(26)16-6-9-25(10-7-16)20-12-15(3)18-5-4-17(22)13-19(18)24-20/h4-5,8,11-14,16H,6-7,9-10H2,1-3H3
• InChIKey: UGJYTTOJRFLYCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-methyl-2-{4-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 7-chloro-2-[4-(1-isopropylimidazol-2-yl)piperidin-1-yl]-4-methylquinoline
• 别名: 7-chloro-2-[4-(1-isopropyl-1H-imidazol-2-yl)piperidin-1-yl]-4-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8450084
• LogD (pH = 7.4): 5.0812893
• Log P: 5.2222238
• 摩尔折射率: 107.8232 cm^3
• 极化性: 41.965824 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.69
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3