1-(2-methoxyphenyl)-2,2-dimethyl-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine

• ChemBase编号: 425853
• 分子式: C20H27N3O2S
• 平均质量: 373.51228
• 单一同位素质量: 373.18239812
• SMILES: c1(nc(sc1)CCC)C(=O)N1CC(N(c2c(OC)cccc2)CC1)(C)C
• Canonical SMILES: CCCc1scc(n1)C(=O)N1CCN(C(C1)(C)C)c1ccccc1OC
• InChI: InChI=1S/C20H27N3O2S/c1-5-8-18-21-15(13-26-18)19(24)22-11-12-23(20(2,3)14-22)16-9-6-7-10-17(16)25-4/h6-7,9-10,13H,5,8,11-12,14H2,1-4H3
• InChIKey: GKTFHHADPCYKGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• IUPAC传统名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-(2-propyl-1,3-thiazole-4-carbonyl)piperazine
• 别名: 1-(2-methoxyphenyl)-2,2-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8615313
• LogD (pH = 7.4): 3.8617678
• Log P: 3.8617709
• 摩尔折射率: 105.5036 cm^3
• 极化性: 39.97492 Å^3
• 极化表面积: 45.67 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: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -4.17
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5