3-methyl-1-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-3-phenylpiperidine

• ChemBase编号: 491991
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(nonc1C)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Cc1nonc1CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C16H21N3O/c1-13-15(18-20-17-13)11-19-10-6-9-16(2,12-19)14-7-4-3-5-8-14/h3-5,7-8H,6,9-12H2,1-2H3
• InChIKey: MAWLRMIBWHQHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.20599599
• LogD (pH = 7.4): 1.9269793
• Log P: 2.4434738
• 摩尔折射率: 80.1473 cm^3
• 极化性: 30.403677 Å^3
• 极化表面积: 42.16 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: 2.78
• LOG S: -3.03
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 3