(2R)-2-hydroxy-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one

• ChemBase编号: 826003
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: C(=O)(N1CCC(CN2CCOCC2)CC1)[C@@H](c1cc2c(cc1)cccc2)O
• Canonical SMILES: O=C([C@@H](c1ccc2c(c1)cccc2)O)N1CCC(CC1)CN1CCOCC1
• InChI: InChI=1S/C22H28N2O3/c25-21(20-6-5-18-3-1-2-4-19(18)15-20)22(26)24-9-7-17(8-10-24)16-23-11-13-27-14-12-23/h1-6,15,17,21,25H,7-14,16H2/t21-/m1/s1
• InChIKey: QBOKUCDVXHIZQZ-OAQYLSRUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-hydroxy-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(naphthalen-2-yl)ethan-1-one
• IUPAC传统名: (2R)-2-hydroxy-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(naphthalen-2-yl)ethanone
• 别名: (1R)-2-[4-(4-morpholinylmethyl)-1-piperidinyl]-1-(2-naphthyl)-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 12.4096575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.54529685
• LogD (pH = 7.4): 1.1990721
• Log P: 1.7946284
• 摩尔折射率: 106.1132 cm^3
• 极化性: 42.52303 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.83
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 4