2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline

• ChemBase编号: 696771
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(c2nc3c(cc2)CCCC3)CCC1
• Canonical SMILES: C1CC(CN(C1)c1ccc2c(n1)CCCC2)c1nccn1Cc1cscn1
• InChI: InChI=1S/C21H25N5S/c1-2-6-19-16(4-1)7-8-20(24-19)25-10-3-5-17(12-25)21-22-9-11-26(21)13-18-14-27-15-23-18/h7-9,11,14-15,17H,1-6,10,12-13H2
• InChIKey: ZODXTGYWKLJVPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline
• IUPAC传统名: 2-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-5,6,7,8-tetrahydroquinoline
• 别名: 2-{3-[1-(1,3-thiazol-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): 1.4179168
• LogD (pH = 7.4): 3.555412
• Log P: 3.902863
• 摩尔折射率: 108.9348 cm^3
• 极化性: 40.98498 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: 2.7
• LOG S: -4.27
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4