2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxo-N-phenylacetamide

• ChemBase编号: 425602
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)C(=O)Nc1ccccc1
• InChI: InChI=1S/C21H32N4O3/c1-23-11-13-24(14-12-23)19-9-10-25(16-17(19)6-5-15-26)21(28)20(27)22-18-7-3-2-4-8-18/h2-4,7-8,17,19,26H,5-6,9-16H2,1H3,(H,22,27)/t17-,19+/m1/s1
• InChIKey: WVTFFCKDBWEIHG-MJGOQNOKSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• IUPAC传统名: 2-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxo-N-phenylacetamide
• 别名: 2-[(3R*,4S*)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-oxo-N-phenylacetamide

理论计算性质

JChem

• Acid pKa: 11.266955
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.549202
• LogD (pH = 7.4): -0.9236773
• Log P: 0.6166678
• 摩尔折射率: 111.3798 cm^3
• 极化性: 42.57537 Å^3
• 极化表面积: 76.12 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: -0.6
• LOG S: -2.83
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 6