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

• ChemBase编号: 563557
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1nc(oc1Cc1cc(ccc1)C)CCC(=O)NC1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)NC(=O)CCc1nnc(o1)Cc1cccc(c1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-11-25-12-9-18(10-13-25)22-19(26)7-8-20-23-24-21(27-20)15-17-6-4-5-16(2)14-17/h4-6,14,18H,3,7-13,15H2,1-2H3,(H,22,26)
• InChIKey: OLDFQWHXIHCOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(1-propylpiperidin-4-yl)propanamide
• IUPAC传统名: 3-{5-[(3-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(1-propylpiperidin-4-yl)propanamide
• 别名: 3-[5-(3-methylbenzyl)-1,3,4-oxadiazol-2-yl]-N-(1-propyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.209869
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5695814
• LogD (pH = 7.4): -0.04781456
• Log P: 1.6963089
• 摩尔折射率: 107.964 cm^3
• 极化性: 40.816364 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.54
• LOG S: -4.12
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 6