N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methylpiperidin-1-yl)propanamide

• ChemBase编号: 771663
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(nnc(o1)C)CN(C(=O)CCN1CC(CCC1)C)C
• Canonical SMILES: CC1CCCN(C1)CCC(=O)N(Cc1nnc(o1)C)C
• InChI: InChI=1S/C14H24N4O2/c1-11-5-4-7-18(9-11)8-6-14(19)17(3)10-13-16-15-12(2)20-13/h11H,4-10H2,1-3H3
• InChIKey: JHHICFDDYBTDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
• IUPAC传统名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methylpiperidin-1-yl)propanamide
• 别名: N-methyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-methyl-1-piperidinyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.732599
• LogD (pH = 7.4): -2.4813821
• Log P: -0.336942
• 摩尔折射率: 78.3072 cm^3
• 极化性: 29.489094 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.19
• LOG S: -0.71
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 5