2-(dimethyl-1,3-thiazol-5-yl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 364786
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: c1(CC(=O)N2CC(N3CCN(c4c(OC)cccc4)CC3)CCC2)sc(nc1C)C
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C1CCCN(C1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C23H32N4O2S/c1-17-22(30-18(2)24-17)15-23(28)27-10-6-7-19(16-27)25-11-13-26(14-12-25)20-8-4-5-9-21(20)29-3/h4-5,8-9,19H,6-7,10-16H2,1-3H3
• InChIKey: WRJBSGAYMBQEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{3-[4-(2-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}ethanone
• 别名: 1-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-3-piperidinyl}-4-(2-methoxyphenyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47607356
• LogD (pH = 7.4): 2.066401
• Log P: 2.3618484
• 摩尔折射率: 121.248 cm^3
• 极化性: 46.41224 Å^3
• 极化表面积: 48.91 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: 0
• Log P: 3.55
• LOG S: -3.74
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 4