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

• ChemBase编号: 695093
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: N1(C(=O)CCN2OCCC2)CC(CCC(=O)N(CCc2ncccc2)C)CCC1
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)CCN1CCCO1
• InChI: InChI=1S/C22H34N4O3/c1-24(15-10-20-7-2-3-12-23-20)21(27)9-8-19-6-4-13-25(18-19)22(28)11-16-26-14-5-17-29-26/h2-3,7,12,19H,4-6,8-11,13-18H2,1H3
• InChIKey: UZIXMMWDLKZDRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2528648
• LogD (pH = 7.4): 0.29641765
• Log P: 0.29700422
• 摩尔折射率: 111.9658 cm^3
• 极化性: 43.920185 Å^3
• 极化表面积: 65.98 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: 0
• Log P: 0.5
• LOG S: -1.6
• 极化表面积: 65.98 Å^2
• 可自由旋转的化学键: 9