methyl[(3-{2-[4-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine

• ChemBase编号: 423692
• 分子式: C31H37N5O2S
• 平均质量: 543.72278
• 单一同位素质量: 543.26679645
• SMILES: c12c3c([nH]c1ccc(C(=O)N1CCN(CC1)CCOc1cc(CN(Cc4ncsc4)C)ccc1)c2)CCCC3
• Canonical SMILES: CN(Cc1cscn1)Cc1cccc(c1)OCCN1CCN(CC1)C(=O)c1ccc2c(c1)c1CCCCc1[nH]2
• InChI: InChI=1S/C31H37N5O2S/c1-34(20-25-21-39-22-32-25)19-23-5-4-6-26(17-23)38-16-15-35-11-13-36(14-12-35)31(37)24-9-10-30-28(18-24)27-7-2-3-8-29(27)33-30/h4-6,9-10,17-18,21-22,33H,2-3,7-8,11-16,19-20H2,1H3
• InChIKey: BBWCDPWCPJIPBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{2-[4-(2,3,4,9-tetrahydro-1H-carbazole-6-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine
• IUPAC传统名: methyl[(3-{2-[4-(6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl)piperazin-1-yl]ethoxy}phenyl)methyl](1,3-thiazol-4-ylmethyl)amine
• 别名: N-methyl-1-(3-{2-[4-(2,3,4,9-tetrahydro-1H-carbazol-6-ylcarbonyl)-1-piperazinyl]ethoxy}phenyl)-N-(1,3-thiazol-4-ylmethyl)methanamine

理论计算性质

JChem

• Log P: 4.4836516
• 摩尔折射率: 157.9738 cm^3
• 极化性: 61.381023 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• Acid pKa: 16.82567
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3836277
• LogD (pH = 7.4): 4.374292

Provided by Chembridge

• Log P: 4.78
• LOG S: -5.46
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1