(3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol

• ChemBase编号: 316726
• 分子式: C20H32N2O4
• 平均质量: 364.47908
• 单一同位素质量: 364.23620751
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1cc(c(OC(C)C)cc1)CO)O)N1CCOCC1
• Canonical SMILES: OCc1cc(ccc1OC(C)C)CN1CC[C@H]([C@@H](C1)O)N1CCOCC1
• InChI: InChI=1S/C20H32N2O4/c1-15(2)26-20-4-3-16(11-17(20)14-23)12-21-6-5-18(19(24)13-21)22-7-9-25-10-8-22/h3-4,11,15,18-19,23-24H,5-10,12-14H2,1-2H3/t18-,19-/m1/s1
• InChIKey: QIHWVXYFMWICRZ-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-{[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-{[3-(hydroxymethyl)-4-isopropoxyphenyl]methyl}-4-(morpholin-4-yl)piperidin-3-ol
• 别名: (3R*,4R*)-1-[3-(hydroxymethyl)-4-isopropoxybenzyl]-4-(4-morpholinyl)-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.090856
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2482116
• LogD (pH = 7.4): -0.06408312
• Log P: 0.88101554
• 摩尔折射率: 102.6699 cm^3
• 极化性: 40.304523 Å^3
• 极化表面积: 65.4 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: 1.27
• LOG S: -1.09
• 极化表面积: 65.4 Å^2
• 可自由旋转的化学键: 5