(3R,4R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 651825
• 分子式: C18H28ClN3O3
• 平均质量: 369.88622
• 单一同位素质量: 369.18191945
• SMILES: N1([C@H]2[C@@H](CN(Cc3cc(c(c(c3)OC)O)Cl)CC2)O)CCN(CC1)C
• Canonical SMILES: COc1cc(CN2CC[C@H]([C@@H](C2)O)N2CCN(CC2)C)cc(c1O)Cl
• InChI: InChI=1S/C18H28ClN3O3/c1-20-5-7-22(8-6-20)15-3-4-21(12-16(15)23)11-13-9-14(19)18(24)17(10-13)25-2/h9-10,15-16,23-24H,3-8,11-12H2,1-2H3/t15-,16-/m1/s1
• InChIKey: CGXNHMATNVATKK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(3-chloro-4-hydroxy-5-methoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(3-chloro-4-hydroxy-5-methoxybenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 8.1963825
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.810855
• LogD (pH = 7.4): 0.0034918038
• Log P: 0.50693476
• 摩尔折射率: 100.4479 cm^3
• 极化性: 39.347572 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -0.1
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 3