4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine

• ChemBase编号: 650122
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(onc1CC1CCN(c2nc3[nH]ccc3cc2)CC1)C1CC1
• Canonical SMILES: c1cc2c([nH]1)nc(cc2)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C18H21N5O/c1-2-14(1)18-20-15(22-24-18)11-12-6-9-23(10-7-12)16-4-3-13-5-8-19-17(13)21-16/h3-5,8,12,14H,1-2,6-7,9-11H2,(H,19,21)
• InChIKey: FMDICEADJIGVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine
• IUPAC传统名: 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperidine
• 别名: 6-{4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.499775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1444886
• LogD (pH = 7.4): 3.6916924
• Log P: 3.706502
• 摩尔折射率: 93.134 cm^3
• 极化性: 34.772274 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.56
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4