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

• ChemBase编号: 498630
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c1(nnc(o1)CN1CC(c2ccccc2)(c2ccccc2)CCC1)C1CC1
• Canonical SMILES: c1ccc(cc1)C1(CCCN(C1)Cc1nnc(o1)C1CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-3-8-19(9-4-1)23(20-10-5-2-6-11-20)14-7-15-26(17-23)16-21-24-25-22(27-21)18-12-13-18/h1-6,8-11,18H,7,12-17H2
• InChIKey: XWQKYIHXNDROCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.356877
• LogD (pH = 7.4): 3.1079338
• Log P: 3.7330575
• 摩尔折射率: 118.3893 cm^3
• 极化性: 41.11599 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.08
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5