1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one

• ChemBase编号: 674493
• 分子式: C19H31N3O2S
• 平均质量: 365.53334
• 单一同位素质量: 365.21369825
• SMILES: N1(C(=O)Cc2cscc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)Cc1cscc1
• InChI: InChI=1S/C19H31N3O2S/c1-20-7-9-21(10-8-20)18-4-6-22(14-17(18)3-2-11-23)19(24)13-16-5-12-25-15-16/h5,12,15,17-18,23H,2-4,6-11,13-14H2,1H3/t17-,18+/m1/s1
• InChIKey: SDCYMZORLAJNBJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 3-[(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-(3-thienylacetyl)piperidin-3-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.78565
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3133826
• LogD (pH = 7.4): -0.6765338
• Log P: 0.83755356
• 摩尔折射率: 103.1353 cm^3
• 极化性: 40.026093 Å^3
• 极化表面积: 47.02 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: 4
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.46
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6