N-(2-methoxyethyl)-3-[(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 328061
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: C(=O)(c1cc(OC2CCN(Cc3cc(SC)ccc3)CC2)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1cccc(c1)SC
• InChI: InChI=1S/C23H30N2O3S/c1-27-14-11-24-23(26)19-6-4-7-21(16-19)28-20-9-12-25(13-10-20)17-18-5-3-8-22(15-18)29-2/h3-8,15-16,20H,9-14,17H2,1-2H3,(H,24,26)
• InChIKey: GQUIBJMBIMFMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.56998
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.716854
• LogD (pH = 7.4): 2.4849422
• Log P: 3.2224119
• 摩尔折射率: 120.3624 cm^3
• 极化性: 46.37531 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.75
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7