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

• ChemBase编号: 532170
• 分子式: C21H38N4O3
• 平均质量: 394.55142
• 单一同位素质量: 394.2943911
• SMILES: N1(C(=O)CCN2OCCC2)CCC(CC1)CCC(=O)NCC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CNC(=O)CCC1CCN(CC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C21H38N4O3/c1-2-23-11-3-5-19(23)17-22-20(26)7-6-18-8-13-24(14-9-18)21(27)10-15-25-12-4-16-28-25/h18-19H,2-17H2,1H3,(H,22,26)
• InChIKey: YPLGSOXBAIQTFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-3-{1-[3-(2-isoxazolidinyl)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): -3.102684
• LogD (pH = 7.4): -1.4425951
• Log P: 0.011106109
• 摩尔折射率: 110.4921 cm^3
• 极化性: 43.3915 Å^3
• 极化表面积: 65.12 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: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -0.98
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 8