N-methyl-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide

• ChemBase编号: 837706
• 分子式: C21H29N5O3
• 平均质量: 399.48666
• 单一同位素质量: 399.22703981
• SMILES: c1(CC(=O)N2CC(CCC(=O)N(CCc3ncccc3)C)CCC2)nonc1C
• Canonical SMILES: O=C(N(CCc1ccccn1)C)CCC1CCCN(C1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C21H29N5O3/c1-16-19(24-29-23-16)14-21(28)26-12-5-6-17(15-26)8-9-20(27)25(2)13-10-18-7-3-4-11-22-18/h3-4,7,11,17H,5-6,8-10,12-15H2,1-2H3
• InChIKey: CWNGUNBJZCOHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• IUPAC传统名: N-methyl-3-{1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]piperidin-3-yl}-N-[2-(pyridin-2-yl)ethyl]propanamide
• 别名: N-methyl-3-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-3-piperidinyl}-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): 0.5634252
• LogD (pH = 7.4): 0.6068143
• Log P: 0.60739875
• 摩尔折射率: 109.3008 cm^3
• 极化性: 41.565193 Å^3
• 极化表面积: 92.43 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: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.84
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 8