(3R,4R)-1-(5-chloropyridin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol

• ChemBase编号: 836172
• 分子式: C22H29ClN4O
• 平均质量: 400.94486
• 单一同位素质量: 400.20298925
• SMILES: N1(c2ncc(cc2)Cl)C[C@H]([C@H](N2CCN(CC2)CCc2ccccc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)c1ccc(cn1)Cl
• InChI: InChI=1S/C22H29ClN4O/c23-19-6-7-22(24-16-19)27-11-9-20(21(28)17-27)26-14-12-25(13-15-26)10-8-18-4-2-1-3-5-18/h1-7,16,20-21,28H,8-15,17H2/t20-,21-/m1/s1
• InChIKey: KVMJRUWFYWUMGT-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(5-chloropyridin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-(5-chloropyridin-2-yl)-4-[4-(2-phenylethyl)piperazin-1-yl]piperidin-3-ol
• 别名: (3R*,4R*)-1-(5-chloro-2-pyridinyl)-4-[4-(2-phenylethyl)-1-piperazinyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.207208
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.37107542
• LogD (pH = 7.4): 2.1519709
• Log P: 3.258885
• 摩尔折射率: 115.4139 cm^3
• 极化性: 44.42628 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: 2.29
• LOG S: -3.07
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5