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

• ChemBase编号: 362206
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: N1(C(=O)CCCN2CCOCC2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCCN1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-21(25)9-11-23(17-19(21)16-18-6-3-2-4-7-18)20(24)8-5-10-22-12-14-26-15-13-22/h2-4,6-7,19,25H,5,8-17H2,1H3/t19-,21+/m0/s1
• InChIKey: GKCYLLJZXDDEEE-PZJWPPBQSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-(4-morpholin-4-ylbutanoyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.696482
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4261713
• LogD (pH = 7.4): 1.0611243
• Log P: 1.2720683
• 摩尔折射率: 103.6921 cm^3
• 极化性: 40.539516 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.37
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 6