N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 447811
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NCC1N(CCC1)CC)c1nccnc1
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)c1cnccn1
• InChI: InChI=1S/C20H31N5O2/c1-2-24-11-3-4-17(24)14-23-19(26)6-5-16-7-12-25(13-8-16)20(27)18-15-21-9-10-22-18/h9-10,15-17H,2-8,11-14H2,1H3,(H,23,26)
• InChIKey: KOKKJIWQUNZWJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-[1-(pyrazine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-[1-(2-pyrazinylcarbonyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.556436
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9278495
• LogD (pH = 7.4): -1.2679242
• Log P: 0.18577497
• 摩尔折射率: 104.4998 cm^3
• 极化性: 40.289577 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -2.61
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6