N-[1-(1,1-dioxo-1λ6-thian-4-yl)piperidin-4-yl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 860821
• 分子式: C20H27N3O3S
• 平均质量: 389.51168
• 单一同位素质量: 389.17731274
• SMILES: S1(=O)(=O)CCC(N2CCC(NC(=O)c3cc4n(ccc4cc3)C)CC2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NC1CCN(CC1)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C20H27N3O3S/c1-22-9-4-15-2-3-16(14-19(15)22)20(24)21-17-5-10-23(11-6-17)18-7-12-27(25,26)13-8-18/h2-4,9,14,17-18H,5-8,10-13H2,1H3,(H,21,24)
• InChIKey: BQMYQWGLFCGGSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[1-(1,1-dioxo-1λ^6-thian-4-yl)piperidin-4-yl]-1-methylindole-6-carboxamide
• 别名: N-[1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-4-piperidinyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.073982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4682044
• LogD (pH = 7.4): 0.023175402
• Log P: 0.23684971
• 摩尔折射率: 107.2974 cm^3
• 极化性: 42.78216 Å^3
• 极化表面积: 71.41 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: 4
• 质子供体: 1
• Log P: 0.53
• LOG S: -2.49
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3