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

• ChemBase编号: 594137
• 分子式: C20H30N4OS
• 平均质量: 374.5434
• 单一同位素质量: 374.2140326
• SMILES: c1(nc2c(s1)cccc2)N1C[C@H]([C@@H](N2CCN(CC2)C)CC1)CCCO
• Canonical SMILES: OCCC[C@@H]1CN(CC[C@@H]1N1CCN(CC1)C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C20H30N4OS/c1-22-10-12-23(13-11-22)18-8-9-24(15-16(18)5-4-14-25)20-21-17-6-2-3-7-19(17)26-20/h2-3,6-7,16,18,25H,4-5,8-15H2,1H3/t16-,18+/m1/s1
• InChIKey: XWUUWKZKVCSOKS-AEFFLSMTSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R,4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• IUPAC传统名: 3-[(3R,4S)-1-(1,3-benzothiazol-2-yl)-4-(4-methylpiperazin-1-yl)piperidin-3-yl]propan-1-ol
• 别名: 3-[(3R*,4S*)-1-(1,3-benzothiazol-2-yl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2478548
• LogD (pH = 7.4): 1.4834996
• Log P: 2.7114737
• 摩尔折射率: 108.0789 cm^3
• 极化性: 42.910847 Å^3
• 极化表面积: 42.84 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: 1.17
• LOG S: -1.92
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5