3-(piperidine-1-carbonyl)-N-propyl-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide

• ChemBase编号: 662323
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c1(c(C(=O)N(Cc2cscc2)CCC)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: CCCN(C(=O)c1nccnc1C(=O)N1CCCCC1)Cc1cscc1
• InChI: InChI=1S/C19H24N4O2S/c1-2-9-23(13-15-6-12-26-14-15)19(25)17-16(20-7-8-21-17)18(24)22-10-4-3-5-11-22/h6-8,12,14H,2-5,9-11,13H2,1H3
• InChIKey: QHCBGAXPFQPTIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(piperidine-1-carbonyl)-N-propyl-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide
• IUPAC传统名: 3-(piperidine-1-carbonyl)-N-propyl-N-(thiophen-3-ylmethyl)pyrazine-2-carboxamide
• 别名: 3-(piperidin-1-ylcarbonyl)-N-propyl-N-(3-thienylmethyl)pyrazine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.140198
• LogD (pH = 7.4): 2.140198
• Log P: 2.140198
• 摩尔折射率: 101.8768 cm^3
• 极化性: 38.345043 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.76
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 6