dimethyl({5-[4-(3-phenylpropyl)piperidine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)amine

• ChemBase编号: 709563
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nnc(o1)CN(C)C)C(=O)N1CCC(CC1)CCCc1ccccc1
• Canonical SMILES: CN(Cc1nnc(o1)C(=O)N1CCC(CC1)CCCc1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-23(2)15-18-21-22-19(26-18)20(25)24-13-11-17(12-14-24)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,17H,6,9-15H2,1-2H3
• InChIKey: JXRCBHJDDNYXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[4-(3-phenylpropyl)piperidine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[4-(3-phenylpropyl)piperidine-1-carbonyl]-1,3,4-oxadiazol-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-(5-{[4-(3-phenylpropyl)piperidin-1-yl]carbonyl}-1,3,4-oxadiazol-2-yl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5096668
• LogD (pH = 7.4): 2.2257397
• Log P: 2.2496812
• 摩尔折射率: 103.7909 cm^3
• 极化性: 38.85592 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.25
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 7