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

• ChemBase编号: 330833
• 分子式: C17H27N3O3
• 平均质量: 321.41458
• 单一同位素质量: 321.20524174
• SMILES: c1(C(=O)N2C[C@@H](CN3CCCC3)C[C@@H](C2)CO)c(onc1)CC
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)c1cnoc1CC
• InChI: InChI=1S/C17H27N3O3/c1-2-16-15(8-18-23-16)17(22)20-10-13(7-14(11-20)12-21)9-19-5-3-4-6-19/h8,13-14,21H,2-7,9-12H2,1H3/t13-,14+/m1/s1
• InChIKey: ZTPBWKMPPXJEGD-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(5-ethyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(5-ethyl-1,2-oxazole-4-carbonyl)-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-1-[(5-ethyl-4-isoxazolyl)carbonyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]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): -3.1088011
• LogD (pH = 7.4): -1.783926
• Log P: 0.26247936
• 摩尔折射率: 90.0583 cm^3
• 极化性: 33.73429 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: -0.66
• LOG S: -2.29
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5