1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-(1H-indol-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 589160
• 分子式: C22H29N5O2S
• 平均质量: 427.56296
• 单一同位素质量: 427.20419619
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCc3[nH]c4c(c3)cccc4)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C22H29N5O2S/c1-26(2)30(28,29)25-19-7-9-21(10-8-19)27-13-11-18(12-14-27)23-16-20-15-17-5-3-4-6-22(17)24-20/h3-10,15,18,23-25H,11-14,16H2,1-2H3
• InChIKey: ANJYUUXWVMJPOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.056663
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3473871
• LogD (pH = 7.4): -0.12303907
• Log P: 1.832721
• 摩尔折射率: 121.4709 cm^3
• 极化性: 48.628403 Å^3
• 极化表面积: 80.47 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: 4
• 质子供体: 3
• Log P: 2.92
• LOG S: -5.16
• 极化表面积: 80.47 Å^2
• 可自由旋转的化学键: 5