1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 852773
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(oc(nn1)C1CC1)N1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)c1nnc(o1)C1CC1
• InChI: InChI=1S/C17H21N3OS/c1-12-3-2-4-15(11-12)22-14-7-9-20(10-8-14)17-19-18-16(21-17)13-5-6-13/h2-4,11,13-14H,5-10H2,1H3
• InChIKey: OCAOWSAZFGSORX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 1-(5-cyclopropyl-1,3,4-oxadiazol-2-yl)-4-[(3-methylphenyl)thio]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.393805
• LogD (pH = 7.4): 3.3938055
• Log P: 3.3938055
• 摩尔折射率: 92.1449 cm^3
• 极化性: 34.17335 Å^3
• 极化表面积: 42.16 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: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.49
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4