N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase编号: 440514
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCSC
• Canonical SMILES: CSCCNC1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C22H29N3O2S/c1-28-16-13-23-18-11-14-25(15-12-18)20-9-7-19(8-10-20)24-22(26)17-27-21-5-3-2-4-6-21/h2-10,18,23H,11-17H2,1H3,(H,24,26)
• InChIKey: PZYCMBAJIOKFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC传统名: N-[4-(4-{[2-(methylsulfanyl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• 别名: N-[4-(4-{[2-(methylthio)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789853
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.04765022
• LogD (pH = 7.4): 0.7586894
• Log P: 3.2720308
• 摩尔折射率: 118.594 cm^3
• 极化性: 45.213085 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.11
• LOG S: -5.2
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 8