[(3R,5R)-1-(3-phenyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 729808
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)c(noc1)c1ccccc1
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1conc1c1ccccc1
• InChI: InChI=1S/C21H27N3O3/c25-14-17-10-16(11-23-8-4-5-9-23)12-24(13-17)21(26)19-15-27-22-20(19)18-6-2-1-3-7-18/h1-3,6-7,15-17,25H,4-5,8-14H2/t16-,17-/m1/s1
• InChIKey: BUUGJUDZJLABKB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-(3-phenyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-(3-phenyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(3-phenylisoxazol-4-yl)carbonyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7910609
• LogD (pH = 7.4): -0.44851595
• Log P: 1.5734713
• 摩尔折射率: 105.1488 cm^3
• 极化性: 41.047283 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.35
• LOG S: -3.19
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5