N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide

• ChemBase编号: 328415
• 分子式: C18H27N3O2S
• 平均质量: 349.49088
• 单一同位素质量: 349.18239812
• SMILES: c1([nH]c2c(c1C)cc(cc2)C)CN1CC(CNS(=O)(=O)C)CCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c([nH]2)CN1CCCC(C1)CNS(=O)(=O)C
• InChI: InChI=1S/C18H27N3O2S/c1-13-6-7-17-16(9-13)14(2)18(20-17)12-21-8-4-5-15(11-21)10-19-24(3,22)23/h6-7,9,15,19-20H,4-5,8,10-12H2,1-3H3
• InChIKey: YJTXQBCMLMIBOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• IUPAC传统名: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide
• 别名: N-({1-[(3,5-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}methyl)methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.305274
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.61370397
• LogD (pH = 7.4): 1.1598239
• Log P: 1.9874692
• 摩尔折射率: 98.7929 cm^3
• 极化性: 39.897152 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -2.58
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 4