1-cycloheptyl-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 624461
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: N1(CC(C(=O)N(Cc2nccnc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(N(Cc1cnccn1)C)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H28N4O2/c1-22(14-16-12-20-10-11-21-16)19(25)15-8-9-18(24)23(13-15)17-6-4-2-3-5-7-17/h10-12,15,17H,2-9,13-14H2,1H3
• InChIKey: YRFUZQBWZBJQSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-methyl-6-oxo-N-(pyrazin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-methyl-6-oxo-N-(2-pyrazinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.72213304
• LogD (pH = 7.4): 0.72213626
• Log P: 0.72213626
• 摩尔折射率: 94.8489 cm^3
• 极化性: 37.12564 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: 1.2
• LOG S: -2.01
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 4