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

• ChemBase编号: 633899
• 分子式: C24H32ClN3O2
• 平均质量: 429.98278
• 单一同位素质量: 429.21830496
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)O)Cl)O)CCN(CC1)CCc1ccccc1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1N1CCN(CC1)CCc1ccccc1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C24H32ClN3O2/c25-21-16-20(6-7-23(21)29)17-27-11-9-22(24(30)18-27)28-14-12-26(13-15-28)10-8-19-4-2-1-3-5-19/h1-7,16,22,24,29-30H,8-15,17-18H2/t22-,24-/m1/s1
• InChIKey: CCGFSZVKSQPTHE-ISKFKSNPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.919526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1757534
• LogD (pH = 7.4): 1.9493443
• Log P: 2.3994792
• 摩尔折射率: 123.3523 cm^3
• 极化性: 48.171295 Å^3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.73
• LOG S: -2.3
• 极化表面积: 50.18 Å^2
• 可自由旋转的化学键: 6