N-methyl-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 382431
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: C1(=O)N(CC(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)CCO1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C21H30N4O4/c1-23(12-9-18-6-2-3-10-22-18)19(26)8-7-17-5-4-11-24(15-17)20(27)16-25-13-14-29-21(25)28/h2-3,6,10,17H,4-5,7-9,11-16H2,1H3
• InChIKey: HXIHPJBMTVBCAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-3-piperidinyl}-N-[2-(2-pyridinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 18.385876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18917863
• LogD (pH = 7.4): 0.23256773
• Log P: 0.23315218
• 摩尔折射率: 107.3436 cm^3
• 极化性: 41.7999 Å^3
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -2.1
• 极化表面积: 83.05 Å^2
• 可自由旋转的化学键: 8