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

• ChemBase编号: 666258
• 分子式: C20H32N4O2S
• 平均质量: 392.55868
• 单一同位素质量: 392.22459728
• SMILES: N1(C(=O)CSc2ccncc2)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)CSc1ccncc1
• InChI: InChI=1S/C20H32N4O2S/c1-22-10-12-23(13-11-22)19-6-9-24(15-17(19)3-2-14-25)20(26)16-27-18-4-7-21-8-5-18/h4-5,7-8,17,19,25H,2-3,6,9-16H2,1H3/t17-,19+/m1/s1
• InChIKey: IBSPNEQDGGOQKP-MJGOQNOKSA-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-(pyridin-4-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[(3R,4S)-3-(3-hydroxypropyl)-4-(4-methylpiperazin-1-yl)piperidin-1-yl]-2-(pyridin-4-ylsulfanyl)ethanone
• 别名: 3-{(3R*,4S*)-4-(4-methylpiperazin-1-yl)-1-[(pyridin-4-ylthio)acetyl]piperidin-3-yl}propan-1-ol

理论计算性质

JChem

• 极化性: 43.5228 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 16.781874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.256317
• LogD (pH = 7.4): -1.5190187
• Log P: -0.003442561
• 摩尔折射率: 111.5561 cm^3

Provided by Chembridge

• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.06