5-methyl-N-[2-(methylsulfanyl)ethyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 423321
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: c1(c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C22H29N3O2S/c1-17-3-4-21(20(15-17)22(26)24-11-14-28-2)27-19-7-12-25(13-8-19)16-18-5-9-23-10-6-18/h3-6,9-10,15,19H,7-8,11-14,16H2,1-2H3,(H,24,26)
• InChIKey: JYDQICVAFOXAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(methylsulfanyl)ethyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 5-methyl-N-[2-(methylsulfanyl)ethyl]-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 5-methyl-N-[2-(methylthio)ethyl]-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.187355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28592739
• LogD (pH = 7.4): 2.0484886
• Log P: 2.7292883
• 摩尔折射率: 116.5702 cm^3
• 极化性: 44.726784 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.8
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7