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

• ChemBase编号: 557374
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: N1(c2c3c(ncc2)cccc3)C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)c1ccnc2c1cccc2
• InChI: InChI=1S/C23H27N5O/c29-22-17-28(20-8-11-24-19-6-2-1-5-18(19)20)12-9-21(22)26-13-15-27(16-14-26)23-7-3-4-10-25-23/h1-8,10-11,21-22,29H,9,12-17H2/t21-,22-/m1/s1
• InChIKey: LSRASSADWBTPCX-FGZHOGPDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.209818
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1040206
• LogD (pH = 7.4): 1.4672511
• Log P: 2.6904807
• 摩尔折射率: 115.6613 cm^3
• 极化性: 45.19824 Å^3

Provided by Chembridge

• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -2.86