N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide

• ChemBase编号: 859550
• 分子式: C21H22N4O2S
• 平均质量: 394.48998
• 单一同位素质量: 394.14634696
• SMILES: c1(c(C(=O)N(Cc2sc3c(c2)cccc3)C)nccn1)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nccnc1C(=O)N1CCCCC1)N(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H22N4O2S/c1-24(14-16-13-15-7-3-4-8-17(15)28-16)20(26)18-19(23-10-9-22-18)21(27)25-11-5-2-6-12-25/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3
• InChIKey: UOTPVKNEIRNREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• IUPAC传统名: N-(1-benzothiophen-2-ylmethyl)-N-methyl-3-(piperidine-1-carbonyl)pyrazine-2-carboxamide
• 别名: N-(1-benzothien-2-ylmethyl)-N-methyl-3-(1-piperidinylcarbonyl)-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.48889
• LogD (pH = 7.4): 2.48889
• Log P: 2.48889
• 摩尔折射率: 108.6226 cm^3
• 极化性: 42.13986 Å^3
• 极化表面积: 66.4 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: 4
• 质子供体: 0
• Log P: 1.78
• LOG S: -3.6
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4