2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 716223
• 分子式: C23H27N5
• 平均质量: 373.49398
• 单一同位素质量: 373.22664589
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(c2nc3c(cc2)CCCC3)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ccc2c(n1)CCCC2)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C23H27N5/c1-2-9-21-18(6-1)10-11-22(26-21)27-14-5-7-19(16-27)23-25-13-15-28(23)17-20-8-3-4-12-24-20/h3-4,8,10-13,15,19H,1-2,5-7,9,14,16-17H2
• InChIKey: UIFOYFHQGZMTPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline
• 别名: 2-{3-[1-(pyridin-2-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): 1.4421889
• LogD (pH = 7.4): 3.6774163
• Log P: 4.0263977
• 摩尔折射率: 111.5695 cm^3
• 极化性: 42.32206 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: 2.99
• LOG S: -3.18
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4