N,N-dimethyl-1-{5-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperidin-4-amine

• ChemBase编号: 501472
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: n1c(onc1CCCc1ccccc1)c1cnc(N2CCC(CC2)N(C)C)cc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cn1)c1onc(n1)CCCc1ccccc1)C
• InChI: InChI=1S/C23H29N5O/c1-27(2)20-13-15-28(16-14-20)22-12-11-19(17-24-22)23-25-21(26-29-23)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,11-12,17,20H,6,9-10,13-16H2,1-2H3
• InChIKey: UGEOKDHMCXOKGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9965518
• LogD (pH = 7.4): 2.2718868
• Log P: 4.6327505
• 摩尔折射率: 128.3603 cm^3
• 极化性: 44.61696 Å^3
• 极化表面积: 58.29 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: 4.27
• LOG S: -4.69
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 7