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

• ChemBase编号: 851357
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@H](C2)CO)noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)C(=O)N1C[C@H](CO)C[C@@H](C1)CN1CCCC1
• InChI: InChI=1S/C18H29N3O3/c1-2-5-16-9-17(19-24-16)18(23)21-11-14(8-15(12-21)13-22)10-20-6-3-4-7-20/h9,14-15,22H,2-8,10-13H2,1H3/t14-,15-/m1/s1
• InChIKey: INOXRIYLWUREKA-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.272578
• LogD (pH = 7.4): -0.93244493
• Log P: 1.0928984
• 摩尔折射率: 94.2873 cm^3
• 极化性: 35.572422 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.29
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 6