1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[(4-phenyloxan-4-yl)methyl]piperidin-4-amine

• ChemBase编号: 392684
• 分子式: C25H36N4O3S
• 平均质量: 472.64334
• 单一同位素质量: 472.25081203
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(NCC3(c4ccccc4)CCOCC3)CC2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCC1(CCOCC1)c1ccccc1)C
• InChI: InChI=1S/C25H36N4O3S/c1-28(2)33(30,31)27-23-8-10-24(11-9-23)29-16-12-22(13-17-29)26-20-25(14-18-32-19-15-25)21-6-4-3-5-7-21/h3-11,22,26-27H,12-20H2,1-2H3
• InChIKey: XXQIHRBPRKUZJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[(4-phenyloxan-4-yl)methyl]piperidin-4-amine
• IUPAC传统名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[(4-phenyloxan-4-yl)methyl]piperidin-4-amine
• 别名: N,N-dimethyl-N'-[4-(4-{[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]amino}-1-piperidinyl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 13.058348
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.237308
• LogD (pH = 7.4): -0.69202965
• Log P: 2.0230765
• 摩尔折射率: 133.6809 cm^3
• 极化性: 52.51187 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.71
• LOG S: -5.04
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6