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

• ChemBase编号: 506473
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1c(noc1CN(C(=O)CCC1N(C)CCCC1)C)c1ncccc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C18H25N5O2/c1-22-12-6-4-7-14(22)9-10-17(24)23(2)13-16-20-18(21-25-16)15-8-3-5-11-19-15/h3,5,8,11,14H,4,6-7,9-10,12-13H2,1-2H3
• InChIKey: NCPHHDLYWHQIPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.525663
• LogD (pH = 7.4): -0.06954805
• Log P: 1.9252322
• 摩尔折射率: 106.3928 cm^3
• 极化性: 37.0968 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.73
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 6