1-(4-methoxyphenyl)-4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine

• ChemBase编号: 851705
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(C(=O)N2CC(N3CCN(c4ccc(cc4)OC)CC3)CCC2)c(ncs1)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C21H28N4O2S/c1-16-20(28-15-22-16)21(26)25-9-3-4-18(14-25)24-12-10-23(11-13-24)17-5-7-19(27-2)8-6-17/h5-8,15,18H,3-4,9-14H2,1-2H3
• InChIKey: AWEGOYMJDFQHLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]piperazine
• 别名: 1-(4-methoxyphenyl)-4-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7168201
• LogD (pH = 7.4): 2.1032
• Log P: 2.258618
• 摩尔折射率: 112.7559 cm^3
• 极化性: 42.61888 Å^3
• 极化表面积: 48.91 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: 4
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.05
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3