(3S,4R)-3-benzyl-4-methyl-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 374522
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)cc(no1)C(C)C
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H26N2O3/c1-14(2)17-12-18(25-21-17)19(23)22-10-9-20(3,24)16(13-22)11-15-7-5-4-6-8-15/h4-8,12,14,16,24H,9-11,13H2,1-3H3/t16-,20+/m0/s1
• InChIKey: XYSZJTNPTAWCLF-OXJNMPFZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-methyl-4-piperidinol

理论计算性质

Provided by Chembridge

• LOG S: -3.06
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.6

JChem

• 摩尔折射率: 97.5171 cm^3
• 极化性: 36.97805 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.696446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.587009
• LogD (pH = 7.4): 2.5870094
• Log P: 2.5870094