N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}propanamide

• ChemBase编号: 859219
• 分子式: C21H36N4OS
• 平均质量: 392.60174
• 单一同位素质量: 392.26098279
• SMILES: N1(C2CCN(CC2)C)CCC(CN(C(=O)CCc2c(ncs2)C)CC)CC1
• Canonical SMILES: CCN(C(=O)CCc1scnc1C)CC1CCN(CC1)C1CCN(CC1)C
• InChI: InChI=1S/C21H36N4OS/c1-4-24(21(26)6-5-20-17(2)22-16-27-20)15-18-7-13-25(14-8-18)19-9-11-23(3)12-10-19/h16,18-19H,4-15H2,1-3H3
• InChIKey: VLWHXKOXNUVALG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}propanamide
• IUPAC传统名: N-ethyl-3-(4-methyl-1,3-thiazol-5-yl)-N-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]methyl}propanamide
• 别名: N-ethyl-N-[(1'-methyl-1,4'-bipiperidin-4-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.595504
• LogD (pH = 7.4): -1.2687349
• Log P: 1.4895957
• 摩尔折射率: 113.789 cm^3
• 极化性: 43.968838 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.92
• LOG S: -1.89
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 6