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

• ChemBase编号: 770283
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(n(c2c(c1C)cccc2C)C)C(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)c(C)ccc2)N1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C21H29N3OS/c1-15-5-4-6-18-16(2)20(22(3)19(15)18)21(25)24-11-9-23(10-12-24)17-7-13-26-14-8-17/h4-6,17H,7-14H2,1-3H3
• InChIKey: CJPPLYYGVGLUGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9953379
• LogD (pH = 7.4): 2.7182558
• Log P: 3.2403
• 摩尔折射率: 111.3761 cm^3
• 极化性: 43.386753 Å^3
• 极化表面积: 28.48 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: 0
• Log P: 2.31
• LOG S: -3.88
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 2