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

• ChemBase编号: 361106
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: n1c(noc1CN1CC(COc2cc(ccc2)C)CCC1)C1CC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCN(C1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C19H25N3O2/c1-14-4-2-6-17(10-14)23-13-15-5-3-9-22(11-15)12-18-20-19(21-24-18)16-7-8-16/h2,4,6,10,15-16H,3,5,7-9,11-13H2,1H3
• InChIKey: ANDZPQWJOWTPMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3049104
• LogD (pH = 7.4): 3.6039445
• Log P: 3.7245483
• 摩尔折射率: 94.312 cm^3
• 极化性: 35.875652 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.61
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6