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

• ChemBase编号: 349326
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(C(=O)CCN2OCCC2)CCC(CCC(=O)N(Cc2ccccc2)C)CC1
• Canonical SMILES: O=C(N(Cc1ccccc1)C)CCC1CCN(CC1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C22H33N3O3/c1-23(18-20-6-3-2-4-7-20)21(26)9-8-19-10-14-24(15-11-19)22(27)12-16-25-13-5-17-28-25/h2-4,6-7,19H,5,8-18H2,1H3
• InChIKey: QCYFMAUUXKBTLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-methyl-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-benzyl-N-methyl-3-{1-[3-(1,2-oxazolidin-2-yl)propanoyl]piperidin-4-yl}propanamide
• 别名: N-benzyl-3-{1-[3-(2-isoxazolidinyl)propanoyl]-4-piperidinyl}-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1180724
• LogD (pH = 7.4): 1.1182362
• Log P: 1.1182383
• 摩尔折射率: 110.0225 cm^3
• 极化性: 42.96941 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 1.67
• LOG S: -1.79
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8