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

• ChemBase编号: 700501
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: N1(c2ncccc2Cl)C[C@H]([C@H](N2CCN(c3ncccc3)CC2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccn1)c1ncccc1Cl
• InChI: InChI=1S/C19H24ClN5O/c20-15-4-3-8-22-19(15)25-9-6-16(17(26)14-25)23-10-12-24(13-11-23)18-5-1-2-7-21-18/h1-5,7-8,16-17,26H,6,9-14H2/t16-,17-/m1/s1
• InChIKey: FIPVEIMDTDIELA-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207131
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27211598
• LogD (pH = 7.4): 2.1261256
• Log P: 2.513656
• 摩尔折射率: 104.7014 cm^3
• 极化性: 39.56197 Å^3
• 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.68
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3