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

• ChemBase编号: 830988
• 分子式: C18H29N3O4
• 平均质量: 351.44056
• 单一同位素质量: 351.21580642
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@@H](C2)CO)c(onc1)CCC
• Canonical SMILES: CCCc1oncc1C(=O)N1C[C@H](C[C@@H](C1)CO)CN1CCOCC1
• InChI: InChI=1S/C18H29N3O4/c1-2-3-17-16(9-19-25-17)18(23)21-11-14(8-15(12-21)13-22)10-20-4-6-24-7-5-20/h9,14-15,22H,2-8,10-13H2,1H3/t14-,15+/m1/s1
• InChIKey: HURFRQGDWIZBIE-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-(morpholin-4-ylmethyl)-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-(morpholin-4-ylmethyl)-1-(5-propyl-1,2-oxazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-(4-morpholinylmethyl)-1-[(5-propyl-4-isoxazolyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.430059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5911589
• LogD (pH = 7.4): -0.118664704
• Log P: 0.08275011
• 摩尔折射率: 96.1928 cm^3
• 极化性: 36.291378 Å^3

Provided by Chembridge

• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: -1.22
• LOG S: -2.03