1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 683554
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: N1(C(=O)CCN2CCN(c3cc(ccc3)C)CC2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: Cc1cccc(c1)N1CCN(CC1)CCC(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C20H31N3O3/c1-16-4-3-5-17(14-16)22-12-10-21(11-13-22)8-6-19(25)23-9-7-20(2,26)18(24)15-23/h3-5,14,18,24,26H,6-13,15H2,1-2H3/t18-,20+/m0/s1
• InChIKey: TXHYGFASHCWZPS-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
• 别名: (3S*,4R*)-4-methyl-1-{3-[4-(3-methylphenyl)piperazin-1-yl]propanoyl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466531
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8732469
• LogD (pH = 7.4): -0.10034037
• Log P: 0.7055778
• 摩尔折射率: 103.4371 cm^3
• 极化性: 39.6933 Å^3
• 极化表面积: 67.25 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: 2
• Log P: 1.39
• LOG S: -3.02
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 4