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

• ChemBase编号: 417788
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: n1c(noc1C1CCCC1)CN1C[C@H]([C@@](CC1)(C1CCOCC1)O)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCOCC1)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H31N3O3/c1-14-12-22(9-8-19(14,23)16-6-10-24-11-7-16)13-17-20-18(25-21-17)15-4-2-3-5-15/h14-16,23H,2-13H2,1H3/t14-,19+/m1/s1
• InChIKey: DWHULSGSMKJVIW-KUHUBIRLSA-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]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• 别名: (3R*,4R*)-1-[(5-cyclopentyl-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): 1.0685871
• LogD (pH = 7.4): 1.8971741
• Log P: 1.9302229
• 摩尔折射率: 97.0932 cm^3
• 极化性: 37.336643 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: 1.6
• LOG S: -2.11
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 4