(3S,4S)-4-methyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}piperidine-3,4-diol

• ChemBase编号: 614826
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: N1(c2ncc(CN3CCN(CC3)C)cc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: CN1CCN(CC1)Cc1ccc(nc1)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H28N4O2/c1-17(23)5-6-21(13-15(17)22)16-4-3-14(11-18-16)12-20-9-7-19(2)8-10-20/h3-4,11,15,22-23H,5-10,12-13H2,1-2H3/t15-,17-/m0/s1
• InChIKey: RSGXSNZAZURFQT-RDJZCZTQSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-methyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}piperidine-3,4-diol
• IUPAC传统名: (3S,4S)-4-methyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}piperidine-3,4-diol
• 别名: (3S*,4S*)-4-methyl-1-{5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-yl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.468191
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.5357392
• LogD (pH = 7.4): -0.7006239
• Log P: 0.15493271
• 摩尔折射率: 92.6956 cm^3
• 极化性: 35.498833 Å^3
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.11
• LOG S: 0.42
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 3