(3R,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol

• ChemBase编号: 467543
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: n1c(cc(o1)CN1C[C@H]([C@](C2CC2)(CC1)O)C)C1CCCCC1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CC1)Cc1onc(c1)C1CCCCC1
• InChI: InChI=1S/C19H30N2O2/c1-14-12-21(10-9-19(14,22)16-7-8-16)13-17-11-18(20-23-17)15-5-3-2-4-6-15/h11,14-16,22H,2-10,12-13H2,1H3/t14-,19+/m1/s1
• InChIKey: MXUMUCSHBLBKFQ-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-[(3-cyclohexyl-1,2-oxazol-5-yl)methyl]-4-cyclopropyl-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-1-[(3-cyclohexylisoxazol-5-yl)methyl]-4-cyclopropyl-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): 0.43056768
• LogD (pH = 7.4): 2.1994956
• Log P: 2.9457905
• 摩尔折射率: 91.6862 cm^3
• 极化性: 35.650578 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: 2.69
• LOG S: -2.81
• 极化表面积: 49.5 Å^2
• 可自由旋转的化学键: 4