1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(pyridin-3-yloxy)ethyl]piperidin-4-amine

• ChemBase编号: 443625
• 分子式: C20H29N5O3S
• 平均质量: 419.54096
• 单一同位素质量: 419.19911081
• SMILES: S(=O)(=O)(Nc1ccc(N2CCC(CC2)NCCOc2cnccc2)cc1)N(C)C
• Canonical SMILES: CN(S(=O)(=O)Nc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1)C
• InChI: InChI=1S/C20H29N5O3S/c1-24(2)29(26,27)23-18-5-7-19(8-6-18)25-13-9-17(10-14-25)22-12-15-28-20-4-3-11-21-16-20/h3-8,11,16-17,22-23H,9-10,12-15H2,1-2H3
• InChIKey: IUIHYNXEVLLHBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(pyridin-3-yloxy)ethyl]piperidin-4-amine
• IUPAC传统名: 1-{4-[(dimethylsulfamoyl)amino]phenyl}-N-[2-(pyridin-3-yloxy)ethyl]piperidin-4-amine
• 别名: N,N-dimethyl-N'-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]sulfamide

理论计算性质

JChem

• Acid pKa: 13.057768
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.7491982
• LogD (pH = 7.4): -1.577832
• Log P: 0.5158619
• 摩尔折射率: 114.2896 cm^3
• 极化性: 45.04871 Å^3
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -4.82
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 7