(3R,4R)-4-cyclobutyl-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methylpiperidin-4-ol

• ChemBase编号: 753712
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H29N3O2/c1-13-11-21(10-9-18(13,22)15-7-4-8-15)12-16-19-17(23-20-16)14-5-2-3-6-14/h13-15,22H,2-12H2,1H3/t13-,18+/m1/s1
• InChIKey: ZYYTVPFRDYRXJK-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.281125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8853754
• LogD (pH = 7.4): 2.727115
• Log P: 2.7614071
• 摩尔折射率: 90.3427 cm^3
• 极化性: 34.78792 Å^3
• 极化表面积: 62.39 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: 5
• 质子供体: 1
• Log P: 2.63
• LOG S: -2.77
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4