1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(2H-1,2,3-triazol-2-yl)ethan-1-one

• ChemBase编号: 554154
• 分子式: C15H25N5O3
• 平均质量: 323.3907
• 单一同位素质量: 323.19573969
• SMILES: N1(C(=O)Cn2nccn2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)Cn1nccn1
• InChI: InChI=1S/C15H25N5O3/c21-12-14-7-13(8-18-3-5-23-6-4-18)9-19(10-14)15(22)11-20-16-1-2-17-20/h1-2,13-14,21H,3-12H2/t13-,14+/m1/s1
• InChIKey: HPHHOWWFJGWHCJ-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(2H-1,2,3-triazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-2-(1,2,3-triazol-2-yl)ethanone
• 别名: [(3S*,5R*)-5-(4-morpholinylmethyl)-1-(2H-1,2,3-triazol-2-ylacetyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.430075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6512501
• LogD (pH = 7.4): -2.1193342
• Log P: -1.8758873
• 摩尔折射率: 97.1365 cm^3
• 极化性: 32.846397 Å^3
• 极化表面积: 83.72 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: 6
• 质子供体: 1
• Log P: -1.64
• LOG S: -1.47
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 5