1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[(1S)-1-phenylethyl]piperidin-4-amine

• ChemBase编号: 490106
• 分子式: C21H30N4O2S
• 平均质量: 402.5535
• 单一同位素质量: 402.20894722
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(N[C@H](c3ccccc3)C)CC2)cc1)N(C)C
• Canonical SMILES: C[C@@H](c1ccccc1)NC1CCN(CC1)c1ccc(cc1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C21H30N4O2S/c1-17(18-7-5-4-6-8-18)22-19-13-15-25(16-14-19)21-11-9-20(10-12-21)23-28(26,27)24(2)3/h4-12,17,19,22-23H,13-16H2,1-3H3/t17-/m0/s1
• InChIKey: UOHOMEOVDFVHMM-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[(1S)-1-phenylethyl]piperidin-4-amine
• IUPAC传统名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[(1S)-1-phenylethyl]piperidin-4-amine
• 别名: N,N-dimethyl-N'-[4-(4-{[(1S)-1-phenylethyl]amino}-1-piperidinyl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 13.057903
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0073256
• LogD (pH = 7.4): -0.14516775
• Log P: 2.230533
• 摩尔折射率: 114.9257 cm^3
• 极化性: 45.259727 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.24
• LOG S: -4.75
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5