2-{4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 713133
• 分子式: C19H34N4OS
• 平均质量: 366.56446
• 单一同位素质量: 366.24533273
• SMILES: N1(C(CN(Cc2sc(nc2)C)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnc(s1)C
• InChI: InChI=1S/C19H34N4OS/c1-15(2)22-7-4-17(5-8-22)23-10-9-21(13-18(23)6-11-24)14-19-12-20-16(3)25-19/h12,15,17-18,24H,4-11,13-14H2,1-3H3
• InChIKey: YYLJQFCPNMRJND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1,3-thiazol-5-yl)methyl]-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-[1-(1-isopropylpiperidin-4-yl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{1-(1-isopropyl-4-piperidinyl)-4-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.48178
• LogD (pH = 7.4): -1.5605047
• Log P: 0.905873
• 摩尔折射率: 105.5304 cm^3
• 极化性: 41.225124 Å^3
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.74
• LOG S: -0.35
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5