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

• ChemBase编号: 725799
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: N1(c2ncccc2Cl)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ncccc1Cl
• InChI: InChI=1S/C22H29ClN4O/c23-19-7-4-10-24-22(19)27-12-9-20(21(28)17-27)26-15-13-25(14-16-26)11-8-18-5-2-1-3-6-18/h1-7,10,20-21,28H,8-9,11-17H2/t20-,21-/m1/s1
• InChIKey: ZQPKNCBMDBVPLV-NHCUHLMSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.207137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36915433
• LogD (pH = 7.4): 2.1790257
• Log P: 3.258885
• 摩尔折射率: 115.4139 cm^3
• 极化性: 44.442673 Å^3
• 极化表面积: 42.84 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.26
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5