(3S,4R)-3-benzyl-1-(3-cyclopropyl-1,2-oxazole-5-carbonyl)-4-methylpiperidin-4-ol

• ChemBase编号: 459931
• 分子式: C20H24N2O3
• 平均质量: 340.41616
• 单一同位素质量: 340.17869264
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)cc(no1)C1CC1
• Canonical SMILES: O=C(c1onc(c1)C1CC1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H24N2O3/c1-20(24)9-10-22(13-16(20)11-14-5-3-2-4-6-14)19(23)18-12-17(21-25-18)15-7-8-15/h2-6,12,15-16,24H,7-11,13H2,1H3/t16-,20+/m0/s1
• InChIKey: WDYKFWOCZOJPAD-OXJNMPFZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.696446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1232831
• LogD (pH = 7.4): 2.1232836
• Log P: 2.1232836
• 摩尔折射率: 95.7149 cm^3
• 极化性: 36.25448 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.81
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4