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

• ChemBase编号: 386079
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: n1c(noc1CCC(=O)N(CC1CN(CCC1)C)CCc1ccccc1)c1ccccc1
• Canonical SMILES: CN1CCCC(C1)CN(C(=O)CCc1onc(n1)c1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-29-17-8-11-22(19-29)20-30(18-16-21-9-4-2-5-10-21)25(31)15-14-24-27-26(28-32-24)23-12-6-3-7-13-23/h2-7,9-10,12-13,22H,8,11,14-20H2,1H3
• InChIKey: GOMMEZFAVPNSPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.183075
• LogD (pH = 7.4): 2.897991
• Log P: 4.339382
• 摩尔折射率: 138.5727 cm^3
• 极化性: 49.423332 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: 4.1
• LOG S: -4.42
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 9