N-[(3-methoxyphenyl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 507487
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: n1c(noc1CN1CC(CCC(=O)NCc2cc(OC)ccc2)CCC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-31-22-11-5-7-20(15-22)16-26-23(30)13-12-19-8-6-14-29(17-19)18-24-27-25(28-32-24)21-9-3-2-4-10-21/h2-5,7,9-11,15,19H,6,8,12-14,16-18H2,1H3,(H,26,30)
• InChIKey: AGXIIAPREQWHEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-methoxyphenyl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(3-methoxyphenyl)methyl]-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-3-yl}propanamide
• 别名: N-(3-methoxybenzyl)-3-{1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.233202
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9510794
• LogD (pH = 7.4): 3.5993154
• Log P: 3.9634924
• 摩尔折射率: 135.2306 cm^3
• 极化性: 48.243534 Å^3
• 极化表面积: 80.49 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: 6
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.41
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 8