N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide

• ChemBase编号: 592108
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(c2cc(ccc2)C)CCN(CC(=O)N[C@H]2[C@H](O)CNCC2)CC1
• Canonical SMILES: O=C(N[C@@H]1CCNC[C@H]1O)CN1CCN(CC1)c1cccc(c1)C
• InChI: InChI=1S/C18H28N4O2/c1-14-3-2-4-15(11-14)22-9-7-21(8-10-22)13-18(24)20-16-5-6-19-12-17(16)23/h2-4,11,16-17,19,23H,5-10,12-13H2,1H3,(H,20,24)/t16-,17-/m1/s1
• InChIKey: GSBUGGRFWJBBEI-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2-[4-(3-methylphenyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.915459
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7455466
• LogD (pH = 7.4): -1.7323034
• Log P: 0.2900109
• 摩尔折射率: 95.6349 cm^3
• 极化性: 36.91376 Å^3
• 极化表面积: 67.84 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: 4
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.45
• 极化表面积: 67.84 Å^2
• 可自由旋转的化学键: 4