1-(carbamoylmethyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 645621
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: c1(nc(cs1)CNC(=O)C1CN(CC(=O)N)CCC1)c1nccnc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1csc(n1)c1cnccn1
• InChI: InChI=1S/C16H20N6O2S/c17-14(23)9-22-5-1-2-11(8-22)15(24)20-6-12-10-25-16(21-12)13-7-18-3-4-19-13/h3-4,7,10-11H,1-2,5-6,8-9H2,(H2,17,23)(H,20,24)
• InChIKey: SACDRKKUTGLZKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[2-(pyrazin-2-yl)-1,3-thiazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.666701
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.068216
• LogD (pH = 7.4): -1.4210771
• Log P: -1.0530248
• 摩尔折射率: 102.5563 cm^3
• 极化性: 36.44605 Å^3
• 极化表面积: 114.1 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: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.55
• 极化表面积: 114.1 Å^2
• 可自由旋转的化学键: 6