1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methylphenyl)sulfanyl]piperidine

• ChemBase编号: 542495
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: n1c(onc1CC1CC1)CN1CCC(Sc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)Cc1onc(n1)CC1CC1
• InChI: InChI=1S/C19H25N3OS/c1-14-3-2-4-17(11-14)24-16-7-9-22(10-8-16)13-19-20-18(21-23-19)12-15-5-6-15/h2-4,11,15-16H,5-10,12-13H2,1H3
• InChIKey: SVMXBJCQOWHJDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• IUPAC传统名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(3-methylphenyl)sulfanyl]piperidine
• 别名: 1-{[3-(cyclopropylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-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): 2.6715627
• LogD (pH = 7.4): 3.95215
• Log P: 4.0666656
• 摩尔折射率: 100.562 cm^3
• 极化性: 38.24174 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.07
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6