1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 431066
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: n1(c(=O)cccc1C)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)CCn1c(C)cccc1=O
• InChI: InChI=1S/C22H28N2O3/c1-17-7-6-10-21(26)24(17)13-11-20(25)23-14-12-22(2,27)19(16-23)15-18-8-4-3-5-9-18/h3-10,19,27H,11-16H2,1-2H3/t19-,22+/m0/s1
• InChIKey: UVMBHTKVPIYFRE-SIKLNZKXSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{3-[(3S,4R)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2-one
• 别名: 1-{3-[(3S*,4R*)-3-benzyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.696482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4543484
• LogD (pH = 7.4): 1.4543487
• Log P: 1.4543487
• 摩尔折射率: 108.6356 cm^3
• 极化性: 40.8881 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.86
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 5