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

• ChemBase编号: 541177
• 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(nc(o1)CC)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1oc(nc1C)CC
• InChI: InChI=1S/C18H29N3O4/c1-3-16-19-13(2)17(25-16)18(23)21-10-14(8-15(11-21)12-22)9-20-4-6-24-7-5-20/h14-15,22H,3-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: YNJNLJPKTTWZOT-CABCVRRESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.308622
• LogD (pH = 7.4): -0.8342053
• Log P: -0.6315844
• 摩尔折射率: 94.7221 cm^3
• 极化性: 36.217857 Å^3
• 极化表面积: 79.04 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: 6
• 质子供体: 1
• Log P: -2.03
• LOG S: -1.34
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5