2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridin-3-ol

• ChemBase编号: 334051
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: N1(C(=O)c2ncccc2O)C[C@@H](CN2CCOCC2)C[C@H](C1)CO
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1ncccc1O
• InChI: InChI=1S/C17H25N3O4/c21-12-14-8-13(9-19-4-6-24-7-5-19)10-20(11-14)17(23)16-15(22)2-1-3-18-16/h1-3,13-14,21-22H,4-12H2/t13-,14-/m1/s1
• InChIKey: LXDBHPZMSKJNKX-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridin-3-ol
• IUPAC传统名: 2-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyridin-3-ol
• 别名: 2-{[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-3-pyridinol

理论计算性质

JChem

• Acid pKa: 7.702624
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5959874
• LogD (pH = 7.4): -0.35576582
• Log P: -0.4251406
• 摩尔折射率: 89.9281 cm^3
• 极化性: 34.560978 Å^3
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.83
• LOG S: -2.25
• 极化表面积: 86.13 Å^2
• 可自由旋转的化学键: 4