4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylquinoline

• ChemBase编号: 705785
• 分子式: C22H25N7
• 平均质量: 387.4808
• 单一同位素质量: 387.21714384
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2c3c(ncc2)ccc(c3)C)CCC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C22H25N7/c1-16-5-6-19-18(12-16)20(7-8-24-19)29-10-3-4-17(13-29)22-26-25-21(27(22)2)14-28-11-9-23-15-28/h5-9,11-12,15,17H,3-4,10,13-14H2,1-2H3
• InChIKey: DXJBBZBKAUMPGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylquinoline
• IUPAC传统名: 4-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylquinoline
• 别名: 4-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-6-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4993811
• LogD (pH = 7.4): 1.5465231
• Log P: 2.34864
• 摩尔折射率: 115.3908 cm^3
• 极化性: 43.70236 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.95
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 4