2,3-dimethyl-7-{[4-(thian-4-yl)piperazin-1-yl]methyl}-1H-indole

• ChemBase编号: 621665
• 分子式: C20H29N3S
• 平均质量: 343.52936
• 单一同位素质量: 343.20821894
• SMILES: [nH]1c2c(c(c1C)C)cccc2CN1CCN(C2CCSCC2)CC1
• Canonical SMILES: Cc1c(C)[nH]c2c1cccc2CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C20H29N3S/c1-15-16(2)21-20-17(4-3-5-19(15)20)14-22-8-10-23(11-9-22)18-6-12-24-13-7-18/h3-5,18,21H,6-14H2,1-2H3
• InChIKey: BFDUWYLLXOUBKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.269543
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.16637717
• LogD (pH = 7.4): 1.7020693
• Log P: 3.426167
• 摩尔折射率: 106.3813 cm^3
• 极化性: 42.210777 Å^3
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.14
• 极化表面积: 22.27 Å^2
• 可自由旋转的化学键: 3