3-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carbonyl]-6-methylpyridin-2-ol

• ChemBase编号: 433251
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: c1(C(=O)N2C[C@H]([C@H](N3CCN(CC3)CCc3ccccc3)CC2)O)c(nc(cc1)C)O
• Canonical SMILES: Cc1ccc(c(n1)O)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C24H32N4O3/c1-18-7-8-20(23(30)25-18)24(31)28-12-10-21(22(29)17-28)27-15-13-26(14-16-27)11-9-19-5-3-2-4-6-19/h2-8,21-22,29H,9-17H2,1H3,(H,25,30)/t21-,22-/m1/s1
• InChIKey: WQDDBKUCXNVWEC-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carbonyl]-6-methylpyridin-2-ol
• IUPAC传统名: 3-[(3R,4R)-3-hydroxy-4-[4-(2-phenylethyl)piperazin-1-yl]piperidine-1-carbonyl]-6-methylpyridin-2-ol
• 别名: 3-({(3R*,4R*)-3-hydroxy-4-[4-(2-phenylethyl)-1-piperazinyl]-1-piperidinyl}carbonyl)-6-methyl-2-pyridinol

理论计算性质

JChem

• Acid pKa: 10.187909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5016044
• LogD (pH = 7.4): 1.2596447
• Log P: 2.1934087
• 摩尔折射率: 121.6247 cm^3
• 极化性: 46.6296 Å^3
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.31
• LOG S: -3.27
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 5