(3R,4R)-4-cyclobutyl-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-ol

• ChemBase编号: 850561
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: n1c(N2C[C@H]([C@@](CC2)(C2CCC2)O)C)onc1c1ccccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H23N3O2/c1-13-12-21(11-10-18(13,22)15-8-5-9-15)17-19-16(20-23-17)14-6-3-2-4-7-14/h2-4,6-7,13,15,22H,5,8-12H2,1H3/t13-,18+/m1/s1
• InChIKey: KTNXLCSCTHTXCT-ACJLOTCBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclobutyl-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclobutyl-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-ol
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.279403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8409257
• LogD (pH = 7.4): 3.840927
• Log P: 3.840927
• 摩尔折射率: 100.5604 cm^3
• 极化性: 34.423393 Å^3
• 极化表面积: 62.39 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: 1
• Log P: 3.03
• LOG S: -4.07
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3