[(3S,5R)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 858781
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: n1c(cc(o1)CN1C[C@@H](CN2CCCC2)C[C@@H](C1)CO)c1ccccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H29N3O2/c25-16-18-10-17(12-23-8-4-5-9-23)13-24(14-18)15-20-11-21(22-26-20)19-6-2-1-3-7-19/h1-3,6-7,11,17-18,25H,4-5,8-10,12-16H2/t17-,18+/m1/s1
• InChIKey: VRQJJSWMZGJZJJ-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.430894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9093177
• LogD (pH = 7.4): -0.6178872
• Log P: 2.1368768
• 摩尔折射率: 104.6972 cm^3
• 极化性: 41.593956 Å^3
• 极化表面积: 52.74 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.65
• 极化表面积: 52.74 Å^2