N-(2-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

• ChemBase编号: 739532
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CCNS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1c(CN2CCCC(C2)CCNS(=O)(=O)C)[nH]c2c1cccc2
• InChI: InChI=1S/C18H27N3O2S/c1-14-16-7-3-4-8-17(16)20-18(14)13-21-11-5-6-15(12-21)9-10-19-24(2,22)23/h3-4,7-8,15,19-20H,5-6,9-13H2,1-2H3
• InChIKey: QPTDZAIAHACBQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide
• 别名: N-(2-{1-[(3-methyl-1H-indol-2-yl)methyl]piperidin-3-yl}ethyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.850558
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0844524
• LogD (pH = 7.4): 0.64435095
• Log P: 1.8770597
• 摩尔折射率: 98.4515 cm^3
• 极化性: 39.976837 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.52
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5