4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-methylquinoline

• ChemBase编号: 508446
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(N2CC(Cn3cncc3)CCC2)c2c(nc(c1)C)cccc2
• Canonical SMILES: Cc1cc(N2CCCC(C2)Cn2cncc2)c2c(n1)cccc2
• InChI: InChI=1S/C19H22N4/c1-15-11-19(17-6-2-3-7-18(17)21-15)23-9-4-5-16(13-23)12-22-10-8-20-14-22/h2-3,6-8,10-11,14,16H,4-5,9,12-13H2,1H3
• InChIKey: KZXUUKOYNGVJSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1H-imidazol-1-ylmethyl)piperidin-1-yl]-2-methylquinoline
• IUPAC传统名: 4-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-2-methylquinoline
• 别名: 4-[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]-2-methylquinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.46488926
• LogD (pH = 7.4): 1.5255436
• Log P: 2.7875605
• 摩尔折射率: 93.0911 cm^3
• 极化性: 36.532265 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.0
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3