(3R,4R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 463821
• 分子式: C19H30ClN3O3
• 平均质量: 383.9128
• 单一同位素质量: 383.19756952
• SMILES: c1(c(cc(c(c1)OC)OC)Cl)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1cc(CN2CC[C@H]([C@@H](C2)O)N2CCN(CC2)C)c(cc1OC)Cl
• InChI: InChI=1S/C19H30ClN3O3/c1-21-6-8-23(9-7-21)16-4-5-22(13-17(16)24)12-14-10-18(25-2)19(26-3)11-15(14)20/h10-11,16-17,24H,4-9,12-13H2,1-3H3/t16-,17-/m1/s1
• InChIKey: NWRZULKPDPHUOR-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-(2-chloro-4,5-dimethoxybenzyl)-4-(4-methyl-1-piperazinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.22323
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.638431
• LogD (pH = 7.4): 0.18815072
• Log P: 1.3869758
• 摩尔折射率: 104.9302 cm^3
• 极化性: 41.234283 Å^3
• 极化表面积: 48.41 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: 6
• 质子供体: 1
• Log P: 1.06
• LOG S: -0.04
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 3