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

• ChemBase编号: 730614
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c(onc1CN1CC(c2ccccc2)(CCC1)C)C1CC1
• Canonical SMILES: CC1(CCCN(C1)Cc1noc(n1)C1CC1)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-18(15-6-3-2-4-7-15)10-5-11-21(13-18)12-16-19-17(22-20-16)14-8-9-14/h2-4,6-7,14H,5,8-13H2,1H3
• InChIKey: OFSHIWBQTIIXJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6026306
• LogD (pH = 7.4): 3.79663
• Log P: 3.8867142
• 摩尔折射率: 87.6741 cm^3
• 极化性: 33.354095 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: 4
• 质子供体: 0
• Log P: 3.07
• LOG S: -3.51
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 4