7-chloro-4-methyl-2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]quinoline

• ChemBase编号: 779125
• 分子式: C19H21ClN4
• 平均质量: 340.84984
• 单一同位素质量: 340.14547437
• SMILES: c1(C2CN(c3nc4c(c(c3)C)ccc(c4)Cl)CCC2)n(ccn1)C
• Canonical SMILES: Clc1ccc2c(c1)nc(cc2C)N1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C19H21ClN4/c1-13-10-18(22-17-11-15(20)5-6-16(13)17)24-8-3-4-14(12-24)19-21-7-9-23(19)2/h5-7,9-11,14H,3-4,8,12H2,1-2H3
• InChIKey: NLHWUHJSGKHKPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-methyl-2-[3-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]quinoline
• IUPAC传统名: 7-chloro-4-methyl-2-[3-(1-methylimidazol-2-yl)piperidin-1-yl]quinoline
• 别名: 7-chloro-4-methyl-2-[3-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2465513
• LogD (pH = 7.4): 4.477609
• Log P: 4.6047482
• 摩尔折射率: 98.5018 cm^3
• 极化性: 38.277275 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.77
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 2