[(3S,5R)-5-[(dimethylamino)methyl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]methanol

• ChemBase编号: 725401
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: N1(C[C@H](C[C@@H](C1)CO)CN(C)C)Cc1ncccc1
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)Cc1ccccn1
• InChI: InChI=1S/C15H25N3O/c1-17(2)8-13-7-14(12-19)10-18(9-13)11-15-5-3-4-6-16-15/h3-6,13-14,19H,7-12H2,1-2H3/t13-,14+/m1/s1
• InChIKey: YQPAMHDKSIMYEC-KGLIPLIRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430894
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0707026
• LogD (pH = 7.4): -2.235663
• Log P: 0.27725658
• 摩尔折射率: 78.3934 cm^3
• 极化性: 30.793444 Å^3
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.39
• LOG S: 0.58
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5