2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 588422
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2nccnc2)CCC1
• Canonical SMILES: O=C(c1cnccn1)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-12-21-7-8-22-17)25-10-1-2-16(14-25)18-23-9-11-24(18)13-15-3-5-20-6-4-15/h3-9,11-12,16H,1-2,10,13-14H2
• InChIKey: STOKNHIORGDIDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5332324
• LogD (pH = 7.4): 0.35074404
• Log P: 0.3824248
• 摩尔折射率: 96.6341 cm^3
• 极化性: 36.7273 Å^3
• 极化表面积: 76.8 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: 5
• 质子供体: 0
• Log P: -0.65
• LOG S: -1.2
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4