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

• ChemBase编号: 647209
• 分子式: C20H31N3O3S
• 平均质量: 393.54344
• 单一同位素质量: 393.20861287
• SMILES: C(=O)(c1cc(OC2CCN(C(=O)CSC)CC2)ccc1)N(CCN(C)C)C
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1cccc(c1)C(=O)N(CCN(C)C)C
• InChI: InChI=1S/C20H31N3O3S/c1-21(2)12-13-22(3)20(25)16-6-5-7-18(14-16)26-17-8-10-23(11-9-17)19(24)15-27-4/h5-7,14,17H,8-13,15H2,1-4H3
• InChIKey: UCMMGBHCIZUGSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}oxy)benzamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[2-(methylsulfanyl)acetyl]piperidin-4-yl}oxy)benzamide
• 别名: N-[2-(dimethylamino)ethyl]-N-methyl-3-({1-[(methylthio)acetyl]-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): -1.8552057
• LogD (pH = 7.4): -0.09989484
• Log P: 0.99948657
• 摩尔折射率: 111.6146 cm^3
• 极化性: 42.849857 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.18
• LOG S: -1.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6