(1S)-2-phenyl-1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethan-1-amine

• ChemBase编号: 734236
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(onc1CC1CCN(CC1)CCC)[C@H](Cc1ccccc1)N
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)[C@H](Cc1ccccc1)N
• InChI: InChI=1S/C19H28N4O/c1-2-10-23-11-8-16(9-12-23)14-18-21-19(24-22-18)17(20)13-15-6-4-3-5-7-15/h3-7,16-17H,2,8-14,20H2,1H3/t17-/m0/s1
• InChIKey: XZDRMCMCKJZUJH-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2-phenyl-1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethan-1-amine
• IUPAC传统名: (1S)-2-phenyl-1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethanamine
• 别名: ((1S)-2-phenyl-1-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0436485
• LogD (pH = 7.4): 0.95781344
• Log P: 3.2376857
• 摩尔折射率: 97.7858 cm^3
• 极化性: 37.454777 Å^3
• 极化表面积: 68.18 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: 1
• Log P: 3.17
• LOG S: -3.29
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7