3-[(3R,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol

• ChemBase编号: 475119
• 分子式: C18H28ClN3O2S
• 平均质量: 385.95182
• 单一同位素质量: 385.15907583
• SMILES: N1(C(=O)c2sc(cc2)Cl)C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C18H28ClN3O2S/c1-20-8-10-21(11-9-20)15-6-7-22(13-14(15)3-2-12-23)18(24)16-4-5-17(19)25-16/h4-5,14-15,23H,2-3,6-13H2,1H3/t14-,15+/m1/s1
• InChIKey: CDVUOPQZEOHNMW-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-[(5-chloro-2-thienyl)carbonyl]-4-(4-methylpiperazin-1-yl)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): -1.3459994
• LogD (pH = 7.4): 0.32058004
• Log P: 1.7598683
• 摩尔折射率: 102.8327 cm^3
• 极化性: 39.94893 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.71
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5