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

• ChemBase编号: 721526
• 分子式: C17H29N3O3
• 平均质量: 323.43046
• 单一同位素质量: 323.2208918
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C17H29N3O3/c1-13-11-20(9-7-17(13,21)8-10-22-2)12-15-18-16(23-19-15)14-5-3-4-6-14/h13-14,21H,3-12H2,1-2H3/t13-,17-/m1/s1
• InChIKey: OJTNOBCCGKPBJB-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.405613
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7965916
• LogD (pH = 7.4): 1.5174296
• Log P: 1.5416982
• 摩尔折射率: 89.7086 cm^3
• 极化性: 34.385532 Å^3
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.16
• LOG S: -1.54
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 6