(3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 689129
• 分子式: C23H30N4O
• 平均质量: 378.5105
• 单一同位素质量: 378.2419616
• SMILES: N1(C2Cc3c(C2)cccc3)C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C23H30N4O/c28-22-17-27(20-15-18-5-1-2-6-19(18)16-20)10-8-21(22)25-11-13-26(14-12-25)23-7-3-4-9-24-23/h1-7,9,20-22,28H,8,10-17H2/t21-,22-/m1/s1
• InChIKey: YIGKLHUZFGXGES-FGZHOGPDSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(pyridin-2-yl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(2,3-dihydro-1H-inden-2-yl)-4-[4-(2-pyridinyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223394
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5268854
• LogD (pH = 7.4): 0.8075365
• Log P: 2.7544956
• 摩尔折射率: 113.5889 cm^3
• 极化性: 43.6043 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.58
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 3