3,5,7-trimethyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-indole

• ChemBase编号: 683522
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H29N3OS/c1-14-12-15(2)19-18(13-14)16(3)20(22-19)21(25)24-8-6-23(7-9-24)17-4-10-26-11-5-17/h12-13,17,22H,4-11H2,1-3H3
• InChIKey: WTEXYDLTHZTZAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5,7-trimethyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-indole
• IUPAC传统名: 3,5,7-trimethyl-2-[4-(thian-4-yl)piperazine-1-carbonyl]-1H-indole
• 别名: 3,5,7-trimethyl-2-{[4-(tetrahydro-2H-thiopyran-4-yl)piperazin-1-yl]carbonyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.053687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2719241
• LogD (pH = 7.4): 2.9981568
• Log P: 3.5300453
• 摩尔折射率: 111.5206 cm^3
• 极化性: 43.389038 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.93
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2