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

• ChemBase编号: 638061
• 分子式: C22H29N3O2S
• 平均质量: 399.54956
• 单一同位素质量: 399.19804818
• SMILES: N1(CCC(CC1)Oc1ccc(C(=O)NCc2ccncc2)cc1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1ccncc1)C
• InChI: InChI=1S/C22H29N3O2S/c1-17(16-28-2)25-13-9-21(10-14-25)27-20-5-3-19(4-6-20)22(26)24-15-18-7-11-23-12-8-18/h3-8,11-12,17,21H,9-10,13-16H2,1-2H3,(H,24,26)
• InChIKey: KAHWRDJUUJWLOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.996097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6521308
• LogD (pH = 7.4): 1.0720756
• Log P: 2.632442
• 摩尔折射率: 115.9478 cm^3
• 极化性: 44.802216 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: 2.74
• LOG S: -4.75
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7