(3R,4R)-1-{[3-(ethoxymethyl)-4-methoxyphenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 674100
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OC)COCC)O)CCN(CC1)C
• Canonical SMILES: CCOCc1cc(ccc1OC)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C21H35N3O3/c1-4-27-16-18-13-17(5-6-21(18)26-3)14-23-8-7-19(20(25)15-23)24-11-9-22(2)10-12-24/h5-6,13,19-20,25H,4,7-12,14-16H2,1-3H3/t19-,20-/m1/s1
• InChIKey: BOASSXIZYXTXDV-WOJBJXKFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.22324
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6499796
• LogD (pH = 7.4): -0.37188256
• Log P: 1.173187
• 摩尔折射率: 109.9779 cm^3
• 极化性: 43.052895 Å^3
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -0.53
• 极化表面积: 48.41 Å^2
• 可自由旋转的化学键: 4