2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 688621
• 分子式: C17H31N3O4
• 平均质量: 341.44574
• 单一同位素质量: 341.23145649
• SMILES: N1(C(=O)C2CCN(CC(=O)N)CC2)C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H31N3O4/c1-13-11-20(9-5-17(13,23)6-10-24-2)16(22)14-3-7-19(8-4-14)12-15(18)21/h13-14,23H,3-12H2,1-2H3,(H2,18,21)/t13-,17-/m1/s1
• InChIKey: WALCNFNVSFLTIB-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.392519
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.421902
• LogD (pH = 7.4): -1.9153554
• Log P: -1.6911336
• 摩尔折射率: 91.8316 cm^3
• 极化性: 35.881233 Å^3
• 极化表面积: 96.1 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: 2
• Log P: -1.01
• LOG S: -2.14
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 6