3-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 851410
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCn2c(ncc2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)CCn1ccnc1C
• InChI: InChI=1S/C21H26N6O/c1-17-22-9-14-25(17)13-7-20(28)26-11-5-18(6-12-26)21-24-10-15-27(21)16-19-4-2-3-8-23-19/h2-4,8-10,14-15,18H,5-7,11-13,16H2,1H3
• InChIKey: AHGSXFQHPGASTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-imidazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-methylimidazol-1-yl)-1-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 2-[(2-{1-[3-(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): -1.1234559
• LogD (pH = 7.4): 0.37055212
• Log P: 0.6431677
• 摩尔折射率: 106.7717 cm^3
• 极化性: 40.985428 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.12
• LOG S: -2.07
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6