1-methyl-5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-2-one

• ChemBase编号: 820483
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CN(C(=O)CC2)C)CC1)Cc1ncccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C)N1CCC(CC1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H27N5O2/c1-24-14-17(5-6-19(24)27)21(28)25-11-7-16(8-12-25)20-23-10-13-26(20)15-18-4-2-3-9-22-18/h2-4,9-10,13,16-17H,5-8,11-12,14-15H2,1H3
• InChIKey: XFBBCTCACPBZPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}piperidin-2-one
• IUPAC传统名: 1-methyl-5-{4-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}piperidin-2-one
• 别名: 1-methyl-5-({4-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)piperidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.5602117
• LogD (pH = 7.4): 0.16504121
• Log P: 0.19394246
• 摩尔折射率: 105.479 cm^3
• 极化性: 40.66922 Å^3
• 极化表面积: 71.33 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: -0.23
• LOG S: -1.79
• 极化表面积: 71.33 Å^2
• 可自由旋转的化学键: 4