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

• ChemBase编号: 858905
• 分子式: C20H33N3O4
• 平均质量: 379.49372
• 单一同位素质量: 379.24710655
• SMILES: c1(c(cc(c(c1)OC)OC)OC)CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C)OC
• InChI: InChI=1S/C20H33N3O4/c1-21-7-9-23(10-8-21)16-5-6-22(14-17(16)24)13-15-11-19(26-3)20(27-4)12-18(15)25-2/h11-12,16-17,24H,5-10,13-14H2,1-4H3/t16-,17-/m1/s1
• InChIKey: XYYYCCKIJOGRCK-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.6750464
• LogD (pH = 7.4): -0.6456988
• Log P: 0.6252598
• 摩尔折射率: 106.5886 cm^3
• 极化性: 41.8796 Å^3
• 极化表面积: 57.64 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: 7
• 质子供体: 1
• Log P: 0.27
• LOG S: 0.23
• 极化表面积: 57.64 Å^2
• 可自由旋转的化学键: 3