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

• ChemBase编号: 434052
• 分子式: C19H31N5O2S
• 平均质量: 393.54674
• 单一同位素质量: 393.21984626
• SMILES: N1(C(=O)CSc2ncccn2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CSc1ncccn1
• InChI: InChI=1S/C19H31N5O2S/c1-22-9-11-23(12-10-22)17-5-8-24(14-16(17)4-2-13-25)18(26)15-27-19-20-6-3-7-21-19/h3,6-7,16-17,25H,2,4-5,8-15H2,1H3/t16-,17+/m1/s1
• InChIKey: AQLFNSDRXPHBQE-SJORKVTESA-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-(pyrimidin-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(pyrimidin-2-ylsulfanyl)ethanone
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(pyrimidin-2-ylthio)acetyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• Acid pKa: 16.780737
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.181495
• LogD (pH = 7.4): -1.5445825
• Log P: -0.030494472
• 摩尔折射率: 110.3233 cm^3
• 极化性: 42.67213 Å^3
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.27
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 7