(3R,4R)-1-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-4-(4-methylpiperazin-1-yl)piperidin-3-ol

• ChemBase编号: 643035
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1([C@H]2[C@@H](CN(CC2)Cc2cc(c(cc2)OCC)CO)O)CCN(CC1)C
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CC[C@H]([C@@H](C1)O)N1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O3/c1-3-26-20-5-4-16(12-17(20)15-24)13-22-7-6-18(19(25)14-22)23-10-8-21(2)9-11-23/h4-5,12,18-19,24-25H,3,6-11,13-15H2,1-2H3/t18-,19-/m1/s1
• InChIKey: MFXALXBBJUUNOC-RTBURBONSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.091451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2915998
• LogD (pH = 7.4): -1.0139008
• Log P: 0.5300605
• 摩尔折射率: 105.2267 cm^3
• 极化性: 41.1373 Å^3
• 极化表面积: 59.41 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: 6
• 质子供体: 2
• Log P: 0.03
• LOG S: -0.22
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 4