2-{4-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]piperidin-1-yl}acetamide

• ChemBase编号: 849378
• 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)CC([C@](CC1)(O)COC)(C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C17H31N3O4/c1-16(2)11-20(9-6-17(16,23)12-24-3)15(22)13-4-7-19(8-5-13)10-14(18)21/h13,23H,4-12H2,1-3H3,(H2,18,21)/t17-/m1/s1
• InChIKey: UVCAWBKNRNUCCL-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]piperidin-1-yl}acetamide
• IUPAC传统名: 2-{4-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidine-1-carbonyl]piperidin-1-yl}acetamide
• 别名: 2-(4-{[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethyl-1-piperidinyl]carbonyl}-1-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.54516
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.989511
• LogD (pH = 7.4): -1.4829638
• Log P: -1.2587417
• 摩尔折射率: 91.3091 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.58
• 极化表面积: 96.1 Å^2
• 可自由旋转的化学键: 5