4-(2-oxo-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)piperazin-2-one

• ChemBase编号: 627637
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)CN2CC(=O)NCC2)CCC1
• Canonical SMILES: O=C1NCCN(C1)CC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C20H26N6O2/c27-18-14-24(10-7-22-18)15-19(28)25-9-3-4-16(12-25)20-23-8-11-26(20)13-17-5-1-2-6-21-17/h1-2,5-6,8,11,16H,3-4,7,9-10,12-15H2,(H,22,27)
• InChIKey: YPWAMSRCIMBTQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-oxo-2-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethyl)piperazin-2-one
• IUPAC传统名: 4-(2-oxo-2-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethyl)piperazin-2-one
• 别名: 4-(2-oxo-2-{3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}ethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.012541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5745583
• LogD (pH = 7.4): -0.7549766
• Log P: -0.7260929
• 摩尔折射率: 104.3907 cm^3
• 极化性: 40.360744 Å^3
• 极化表面积: 83.36 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: 5
• 质子供体: 1
• Log P: -1.2
• LOG S: -0.97
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5