1-(1-benzothiophene-5-carbonyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 669357
• 分子式: C20H21N3O2S
• 平均质量: 367.46464
• 单一同位素质量: 367.13544793
• SMILES: n1c(onc1CC1CCN(C(=O)c2cc3c(scc3)cc2)CC1)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCC(CC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H21N3O2S/c24-20(16-3-4-17-15(12-16)7-10-26-17)23-8-5-13(6-9-23)11-18-21-19(25-22-18)14-1-2-14/h3-4,7,10,12-14H,1-2,5-6,8-9,11H2
• InChIKey: DSZNCRBKIYGCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzothiophene-5-carbonyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-(1-benzothiophene-5-carbonyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-(1-benzothien-5-ylcarbonyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7465374
• LogD (pH = 7.4): 3.7465377
• Log P: 3.7465377
• 摩尔折射率: 101.7216 cm^3
• 极化性: 38.98988 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 2.89
• LOG S: -4.35
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4