1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 756283
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(C(=O)CCCN2CCOCC2)C[C@H]([C@@](CC1)(C1CCC1)O)C
• Canonical SMILES: O=C(N1CC[C@@]([C@@H](C1)C)(O)C1CCC1)CCCN1CCOCC1
• InChI: InChI=1S/C18H32N2O3/c1-15-14-20(9-7-18(15,22)16-4-2-5-16)17(21)6-3-8-19-10-12-23-13-11-19/h15-16,22H,2-14H2,1H3/t15-,18+/m1/s1
• InChIKey: YYCRRYOBRMGFHL-QAPCUYQASA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(3R,4R)-4-cyclobutyl-4-hydroxy-3-methylpiperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: (3R*,4R*)-4-cyclobutyl-3-methyl-1-[4-(4-morpholinyl)butanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.279479
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1362059
• LogD (pH = 7.4): 0.3510896
• Log P: 0.5620336
• 摩尔折射率: 90.7905 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.55
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5