(3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-ol

• ChemBase编号: 611768
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: N1(C(=O)c2cc(ncc2)NC)C[C@H]([C@H](N2CCN(c3c(F)cccc3)CC2)CC1)O
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CC[C@H]([C@@H](C1)O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C22H28FN5O2/c1-24-21-14-16(6-8-25-21)22(30)28-9-7-19(20(29)15-28)27-12-10-26(11-13-27)18-5-3-2-4-17(18)23/h2-6,8,14,19-20,29H,7,9-13,15H2,1H3,(H,24,25)/t19-,20-/m1/s1
• InChIKey: FCGMVQXXUPNQCM-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-[2-(methylamino)pyridine-4-carbonyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[2-(methylamino)isonicotinoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.204251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5413012
• LogD (pH = 7.4): 1.0842792
• Log P: 1.3382547
• 摩尔折射率: 116.5934 cm^3
• 极化性: 42.928516 Å^3
• 极化表面积: 71.94 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: 1.5
• LOG S: -4.04
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 3