1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 517787
• 分子式: C19H29N3O3
• 平均质量: 347.45186
• 单一同位素质量: 347.2208918
• SMILES: N1(C(=O)CN2CCC(c3ncc(cc3)C)(CC2)O)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C(=O)CN1CCC(CC1)(O)c1ccc(cn1)C
• InChI: InChI=1S/C19H29N3O3/c1-14-4-5-17(20-10-14)19(24)6-8-21(9-7-19)13-18(23)22-11-15(2)25-16(3)12-22/h4-5,10,15-16,24H,6-9,11-13H2,1-3H3/t15-,16+
• InChIKey: RHPVJSLALOVJBQ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-hydroxy-4-(5-methylpyridin-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{2-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl}-4-(5-methylpyridin-2-yl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.399254
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.864176
• LogD (pH = 7.4): 0.44845086
• Log P: 0.5711126
• 摩尔折射率: 96.3392 cm^3
• 极化性: 37.72647 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.04
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3