N-(2,3-dihydro-1H-inden-2-yl)-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine

• ChemBase编号: 331318
• 分子式: C22H30N4O2S
• 平均质量: 414.5642
• 单一同位素质量: 414.20894722
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NC3Cc4c(C3)cccc4)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H30N4O2S/c1-25(2)29(27,28)24-20-7-9-22(10-8-20)26-13-11-19(12-14-26)23-21-15-17-5-3-4-6-18(17)16-21/h3-10,19,21,23-24H,11-16H2,1-2H3
• InChIKey: KLTACNUFNAGMGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-2-yl)-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine
• IUPAC传统名: N-(2,3-dihydro-1H-inden-2-yl)-1-{4-[(dimethylsulfamoyl)amino]phenyl}piperidin-4-amine
• 别名: N'-{4-[4-(2,3-dihydro-1H-inden-2-ylamino)-1-piperidinyl]phenyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 13.058167
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0520035
• LogD (pH = 7.4): -0.41959968
• Log P: 2.2022746
• 摩尔折射率: 118.2417 cm^3
• 极化性: 46.21769 Å^3
• 极化表面积: 64.68 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: 4
• 质子供体: 2
• Log P: 2.88
• LOG S: -5.02
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4