(3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-ethylpiperidine-3,4-diol

• ChemBase编号: 702252
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(c(N(C2CCCCC2)C)nccc1)C(=O)N1C[C@H]([C@@](CC1)(O)CC)O
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C20H31N3O3/c1-3-20(26)11-13-23(14-17(20)24)19(25)16-10-7-12-21-18(16)22(2)15-8-5-4-6-9-15/h7,10,12,15,17,24,26H,3-6,8-9,11,13-14H2,1-2H3/t17-,20-/m1/s1
• InChIKey: MMLXKJVPPUQAHT-YLJYHZDGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-ethylpiperidine-3,4-diol
• IUPAC传统名: (3R,4R)-1-{2-[cyclohexyl(methyl)amino]pyridine-3-carbonyl}-4-ethylpiperidine-3,4-diol
• 别名: (3R*,4R*)-1-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}carbonyl)-4-ethylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.381536
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.843207
• LogD (pH = 7.4): 1.9840469
• Log P: 1.9862018
• 摩尔折射率: 102.5128 cm^3
• 极化性: 38.980133 Å^3
• 极化表面积: 76.9 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: 1.74
• LOG S: -3.32
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 4