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

• ChemBase编号: 322674
• 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(c2nc3c(cc(cc3)Cl)cc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)ccc(n2)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C21H23ClN4/c22-18-6-7-19-16(12-18)5-8-20(24-19)25-10-1-2-17(14-25)21-23-9-11-26(21)13-15-3-4-15/h5-9,11-12,15,17H,1-4,10,13-14H2
• InChIKey: LLKJIIGGGWUAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}quinoline
• IUPAC传统名: 6-chloro-2-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}quinoline
• 别名: 6-chloro-2-{3-[1-(cyclopropylmethyl)-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): 3.858015
• LogD (pH = 7.4): 4.7591534
• Log P: 4.8719044
• 摩尔折射率: 105.4026 cm^3
• 极化性: 41.309196 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: 2.77
• LOG S: -4.24
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4