3-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide

• ChemBase编号: 624943
• 分子式: C24H32N2O2S
• 平均质量: 412.58808
• 单一同位素质量: 412.21844927
• SMILES: N1(CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1)C(CSC)C
• Canonical SMILES: CSCC(N1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1)C
• InChI: InChI=1S/C24H32N2O2S/c1-19(18-29-2)26-15-12-22(13-16-26)28-23-10-6-9-21(17-23)24(27)25-14-11-20-7-4-3-5-8-20/h3-10,17,19,22H,11-16,18H2,1-2H3,(H,25,27)
• InChIKey: JCSJEDAPJBUNSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• IUPAC传统名: 3-({1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• 别名: 3-({1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}oxy)-N-(2-phenylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.597242
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9779445
• LogD (pH = 7.4): 2.6052458
• Log P: 4.1387753
• 摩尔折射率: 122.8597 cm^3
• 极化性: 47.55955 Å^3
• 极化表面积: 41.57 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: 1
• Log P: 4.36
• LOG S: -5.83
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8