6-chloro-4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

• ChemBase编号: 597286
• 分子式: C21H23ClN4
• 平均质量: 366.88712
• 单一同位素质量: 366.16112444
• SMILES: c1(n(CC2CC2)ccn1)C1CN(c2c3c(ncc2)ccc(c3)Cl)CCC1
• Canonical SMILES: Clc1ccc2c(c1)c(ccn2)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H23ClN4/c22-17-5-6-19-18(12-17)20(7-8-23-19)25-10-1-2-16(14-25)21-24-9-11-26(21)13-15-3-4-15/h5-9,11-12,15-16H,1-4,10,13-14H2
• InChIKey: AMDKBKDSUZZXJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 6-chloro-4-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline
• 别名: 6-chloro-4-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.181928
• LogD (pH = 7.4): 3.992871
• Log P: 4.2774467
• 摩尔折射率: 105.0891 cm^3
• 极化性: 41.307632 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.16
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4