[(3R,5R)-1-[(5-ethylfuran-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 519003
• 分子式: C18H30N2O3
• 平均质量: 322.4424
• 单一同位素质量: 322.22564283
• SMILES: N1(Cc2oc(cc2)CC)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@H]1CN(C[C@H](C1)CN1CCOCC1)Cc1ccc(o1)CC
• InChI: InChI=1S/C18H30N2O3/c1-2-17-3-4-18(23-17)13-20-11-15(9-16(12-20)14-21)10-19-5-7-22-8-6-19/h3-4,15-16,21H,2,5-14H2,1H3/t15-,16-/m1/s1
• InChIKey: ZDVFWTDSUMYDHS-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,5R)-1-[(5-ethylfuran-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3R,5R)-1-[(5-ethylfuran-2-yl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol
• 别名: [(3R*,5R*)-1-[(5-ethyl-2-furyl)methyl]-5-(morpholin-4-ylmethyl)piperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.430893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9171722
• LogD (pH = 7.4): -0.5917711
• Log P: 0.97728705
• 摩尔折射率: 92.2116 cm^3
• 极化性: 35.802906 Å^3
• 极化表面积: 49.08 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.0
• 极化表面积: 49.08 Å^2
• 可自由旋转的化学键: 6