(3R,4R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase编号: 503912
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: n1c(onc1CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)C1CC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H27N3O3/c1-12-10-20(11-15-18-16(23-19-15)13-2-3-13)7-6-17(12,21)14-4-8-22-9-5-14/h12-14,21H,2-11H2,1H3/t12-,17+/m1/s1
• InChIKey: RBWIZCHKTDVDKK-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.273047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22811575
• LogD (pH = 7.4): 1.0566963
• Log P: 1.0897444
• 摩尔折射率: 87.8912 cm^3
• 极化性: 33.666744 Å^3
• 极化表面积: 71.62 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: 6
• 质子供体: 1
• Log P: 0.09
• LOG S: -0.61
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4