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

• ChemBase编号: 826778
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(C[C@@H](CN2CCOCC2)C[C@H](C1)CO)Cc1ncc(cc1)CC
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)Cc1ccc(cn1)CC
• InChI: InChI=1S/C19H31N3O2/c1-2-16-3-4-19(20-10-16)14-22-12-17(9-18(13-22)15-23)11-21-5-7-24-8-6-21/h3-4,10,17-18,23H,2,5-9,11-15H2,1H3/t17-,18-/m1/s1
• InChIKey: NVJBAXMYISVXRN-QZTJIDSGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2576792
• LogD (pH = 7.4): 0.10501982
• Log P: 1.0167462
• 摩尔折射率: 97.1101 cm^3
• 极化性: 38.038746 Å^3
• 极化表面积: 48.83 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: 0.21
• LOG S: 0.001
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6