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

• ChemBase编号: 419021
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: c1(nnc(o1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C)c1occc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C18H25N3O4/c1-13-11-21(7-6-18(13,22)14-4-9-23-10-5-14)12-16-19-20-17(25-16)15-3-2-8-24-15/h2-3,8,13-14,22H,4-7,9-12H2,1H3/t13-,18+/m1/s1
• InChIKey: SEQIFNWAMOEZJF-ACJLOTCBSA-N

名称和登记号

名称

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

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): -1.7080919
• LogD (pH = 7.4): -0.1092255
• Log P: 0.19720437
• 摩尔折射率: 103.6696 cm^3
• 极化性: 36.112724 Å^3
• 极化表面积: 84.76 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: 7
• 质子供体: 1
• Log P: -0.3
• LOG S: -0.47
• 极化表面积: 84.76 Å^2
• 可自由旋转的化学键: 4