2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 474077
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: n1(c(ncc1)C1CCN(c2nc3c(cc2)CCCC3)CC1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)Cn1ccnc1C1CCN(CC1)c1ccc2c(n1)CCCC2
• InChI: InChI=1S/C23H27N5/c1-2-4-21-19(3-1)5-6-22(26-21)27-14-9-20(10-15-27)23-25-13-16-28(23)17-18-7-11-24-12-8-18/h5-8,11-13,16,20H,1-4,9-10,14-15,17H2
• InChIKey: MSRDTXFPRCAETC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline
• 别名: 2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9978339
• LogD (pH = 7.4): 3.4069004
• Log P: 3.7890186
• 摩尔折射率: 112.2457 cm^3
• 极化性: 42.31993 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.96
• LOG S: -3.15
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4