N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 368644
• 分子式: C22H35N5O2
• 平均质量: 401.5456
• 单一同位素质量: 401.27907539
• SMILES: N1(C(=O)CCc2nccnc2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCc1nccnc1
• InChI: InChI=1S/C22H35N5O2/c1-2-26-13-3-4-20(26)17-25-21(28)7-5-18-9-14-27(15-10-18)22(29)8-6-19-16-23-11-12-24-19/h11-12,16,18,20H,2-10,13-15,17H2,1H3,(H,25,28)
• InChIKey: JPXPQTKRQXFCMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(pyrazin-2-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(2-pyrazinyl)propanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.962844
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0150542
• LogD (pH = 7.4): -1.3551246
• Log P: 0.09857465
• 摩尔折射率: 113.1004 cm^3
• 极化性: 44.172203 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.63
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 8