(3R,4R)-4-ethyl-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidine-3,4-diol

• ChemBase编号: 779668
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(c2cc(C(=O)N3CCN(CC3)C)ccn2)C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)c1nccc(c1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-18(25)5-7-22(13-15(18)23)16-12-14(4-6-19-16)17(24)21-10-8-20(2)9-11-21/h4,6,12,15,23,25H,3,5,7-11,13H2,1-2H3/t15-,18-/m1/s1
• InChIKey: PMWBDUICORHDAX-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-ethyl-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidine-3,4-diol
• IUPAC传统名: (3R,4R)-4-ethyl-1-[4-(4-methylpiperazine-1-carbonyl)pyridin-2-yl]piperidine-3,4-diol
• 别名: (3R*,4R*)-4-ethyl-1-{4-[(4-methylpiperazin-1-yl)carbonyl]pyridin-2-yl}piperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.383323
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3425612
• LogD (pH = 7.4): -0.06826493
• Log P: 0.03405076
• 摩尔折射率: 97.5487 cm^3
• 极化性: 36.834576 Å^3
• 极化表面积: 80.14 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: -0.82
• LOG S: -2.35
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3