(3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-ol

• ChemBase编号: 467810
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1c(csc1CN1C[C@H]([C@H](N2CCN(CC2)C)CC1)O)c1ccccc1
• Canonical SMILES: CN1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C20H28N4OS/c1-22-9-11-24(12-10-22)18-7-8-23(13-19(18)25)14-20-21-17(15-26-20)16-5-3-2-4-6-16/h2-6,15,18-19,25H,7-14H2,1H3/t18-,19-/m1/s1
• InChIKey: FMSCAAHULYFEMU-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-methylpiperazin-1-yl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-3-ol
• 别名: (3R*,4R*)-4-(4-methyl-1-piperazinyl)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.223093
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3625586
• LogD (pH = 7.4): 0.675224
• Log P: 1.8633085
• 摩尔折射率: 106.4986 cm^3
• 极化性: 43.06446 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -1.18
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4