(3R,4R)-4-ethyl-1-{2-[(2-phenylethyl)sulfanyl]pyridine-3-carbonyl}piperidine-3,4-diol

• ChemBase编号: 481796
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(N1C[C@H]([C@@](CC1)(O)CC)O)c1c(nccc1)SCCc1ccccc1
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cccnc1SCCc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-2-21(26)11-13-23(15-18(21)24)20(25)17-9-6-12-22-19(17)27-14-10-16-7-4-3-5-8-16/h3-9,12,18,24,26H,2,10-11,13-15H2,1H3/t18-,21-/m1/s1
• InChIKey: GFOYXNDIXXHKMQ-WIYYLYMNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3815365
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.616213
• LogD (pH = 7.4): 2.6164572
• Log P: 2.6164608
• 摩尔折射率: 109.2457 cm^3
• 极化性: 41.93128 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.46
• LOG S: -4.12
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 6