2-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 732257
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(C(C(=O)N2CCC(c3n(ccn3)Cc3ccncc3)CC2)C)c(ncc1)C
• Canonical SMILES: O=C(C(n1ccnc1C)C)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H26N6O/c1-16(27-14-10-23-17(27)2)21(28)25-11-5-19(6-12-25)20-24-9-13-26(20)15-18-3-7-22-8-4-18/h3-4,7-10,13-14,16,19H,5-6,11-12,15H2,1-2H3
• InChIKey: PRHPGMHOZFXZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 2-(2-methylimidazol-1-yl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[(2-{1-[2-(2-methyl-1H-imidazol-1-yl)propanoyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0357488
• LogD (pH = 7.4): 0.65097433
• Log P: 0.8934473
• 摩尔折射率: 107.0884 cm^3
• 极化性: 40.982132 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.3
• LOG S: -2.23
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5