N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[3-(methylsulfanyl)propanoyl]piperidin-4-yl}oxy)benzamide

• ChemBase编号: 553316
• 分子式: C21H33N3O3S
• 平均质量: 407.57002
• 单一同位素质量: 407.22426293
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)CCSC)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CSCCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C21H33N3O3S/c1-22(2)13-14-23(3)21(26)17-6-5-7-19(16-17)27-18-8-11-24(12-9-18)20(25)10-15-28-4/h5-7,16,18H,8-15H2,1-4H3
• InChIKey: AMLLXHJMBSXUGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4106371
• LogD (pH = 7.4): 0.34467384
• Log P: 1.4440553
• 摩尔折射率: 116.2156 cm^3
• 极化性: 44.68673 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.45
• LOG S: -2.37
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7