(3R,4S)-3,4-dimethyl-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-ol

• ChemBase编号: 576580
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: C(=O)(N1C[C@H]([C@](CC1)(O)C)C)C1(N2CCOCC2)CCCCC1
• Canonical SMILES: O=C(C1(CCCCC1)N1CCOCC1)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C18H32N2O3/c1-15-14-19(9-8-17(15,2)22)16(21)18(6-4-3-5-7-18)20-10-12-23-13-11-20/h15,22H,3-14H2,1-2H3/t15-,17+/m1/s1
• InChIKey: BOVOMBVIPDPPRU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[1-(morpholin-4-yl)cyclohexanecarbonyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[1-(4-morpholinyl)cyclohexyl]carbonyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716384
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24251768
• LogD (pH = 7.4): 1.0698678
• Log P: 1.1954393
• 摩尔折射率: 90.5957 cm^3
• 极化性: 35.74861 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.03
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 2