1-(4-methoxyphenyl)-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine

• ChemBase编号: 770640
• 分子式: C24H31N5OS
• 平均质量: 437.60084
• 单一同位素质量: 437.22493164
• SMILES: n1(c2nccs2)c(CN2CC(N3CCN(c4ccc(cc4)OC)CC3)CCC2)ccc1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1cccn1c1nccs1
• InChI: InChI=1S/C24H31N5OS/c1-30-23-8-6-20(7-9-23)27-13-15-28(16-14-27)21-4-2-11-26(18-21)19-22-5-3-12-29(22)24-25-10-17-31-24/h3,5-10,12,17,21H,2,4,11,13-16,18-19H2,1H3
• InChIKey: BOXCMVJKUWEXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-4-(1-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}piperidin-3-yl)piperazine
• 别名: 1-(4-methoxyphenyl)-4-(1-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-3-piperidinyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.080449
• LogD (pH = 7.4): 2.8675292
• Log P: 4.203983
• 摩尔折射率: 137.1544 cm^3
• 极化性: 48.674625 Å^3
• 极化表面积: 36.77 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: 0
• Log P: 3.34
• LOG S: -3.11
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 5