(3R,4R)-4-cyclopropyl-3-methyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 793981
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: n1c(cc(o1)CN1C[C@H]([C@](C2CC2)(CC1)O)C)C(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1onc(c1)C(C)C
• InChI: InChI=1S/C16H26N2O2/c1-11(2)15-8-14(20-17-15)10-18-7-6-16(19,12(3)9-18)13-4-5-13/h8,11-13,19H,4-7,9-10H2,1-3H3/t12-,16+/m1/s1
• InChIKey: HTJIJCUPEFGIJT-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-cyclopropyl-3-methyl-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: (3R,4R)-4-cyclopropyl-1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-cyclopropyl-1-[(3-isopropylisoxazol-5-yl)methyl]-3-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.2810955
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4408629
• LogD (pH = 7.4): 1.3281858
• Log P: 2.0758104
• 摩尔折射率: 79.6854 cm^3
• 极化性: 30.856106 Å^3
• 极化表面积: 49.5 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.51
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4