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

• ChemBase编号: 631047
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2nccnc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1cnccn1)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H20N6O/c26-19(17-13-21-6-7-22-17)24-9-3-16(4-10-24)18-23-8-11-25(18)14-15-2-1-5-20-12-15/h1-2,5-8,11-13,16H,3-4,9-10,14H2
• InChIKey: CULCIWOIZDKHID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6022467
• LogD (pH = 7.4): 0.19568434
• Log P: 0.22651735
• 摩尔折射率: 96.7881 cm^3
• 极化性: 36.728992 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: -0.7
• LOG S: -1.15
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4