4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine

• ChemBase编号: 419822
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(sc2c(c1)CC(CC2)C)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: CC1CCc2c(C1)cc(s2)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H25N3O2S/c1-12-3-4-16-15(9-12)11-17(25-16)19(23)22-7-5-14(6-8-22)10-18-20-13(2)24-21-18/h11-12,14H,3-10H2,1-2H3
• InChIKey: ZTIYNPJUVTVOAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperidine
• 别名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[(5-methyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9343224
• LogD (pH = 7.4): 3.9343226
• Log P: 3.9343226
• 摩尔折射率: 99.8411 cm^3
• 极化性: 36.89737 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.6
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 3