(3S,4R)-4-methyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3,4-diol

• ChemBase编号: 774323
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: N1(C(=O)c2ccc(N3CCN(CC3)C)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CN1CCN(CC1)c1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C18H27N3O3/c1-18(24)7-8-21(13-16(18)22)17(23)14-3-5-15(6-4-14)20-11-9-19(2)10-12-20/h3-6,16,22,24H,7-13H2,1-2H3/t16-,18+/m0/s1
• InChIKey: FTSXMEZQEGOUNR-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-methyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3,4-diol
• IUPAC传统名: (3S,4R)-4-methyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3,4-diol
• 别名: (3S*,4R*)-4-methyl-1-[4-(4-methylpiperazin-1-yl)benzoyl]piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1073105
• LogD (pH = 7.4): -0.38514048
• Log P: 0.13474326
• 摩尔折射率: 94.8681 cm^3
• 极化性: 35.87389 Å^3
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.69
• 极化表面积: 67.25 Å^2
• 可自由旋转的化学键: 2