(3S,4R)-3-ethyl-4-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]piperidin-4-ol

• ChemBase编号: 585788
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)c(N2CCOCC2)nccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cccnc1N1CCOCC1
• InChI: InChI=1S/C18H27N3O3/c1-3-14-13-21(8-6-18(14,2)23)17(22)15-5-4-7-19-16(15)20-9-11-24-12-10-20/h4-5,7,14,23H,3,6,8-13H2,1-2H3/t14-,18+/m0/s1
• InChIKey: YCAUPZBRYOQDLM-KBXCAEBGSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-[2-(morpholin-4-yl)pyridine-3-carbonyl]piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-[(2-morpholin-4-ylpyridin-3-yl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9292247
• LogD (pH = 7.4): 1.0581542
• Log P: 1.0600952
• 摩尔折射率: 93.9694 cm^3
• 极化性: 35.37761 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.87
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3