N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 343529
• 分子式: C23H32N4O2S
• 平均质量: 428.59078
• 单一同位素质量: 428.22459728
• SMILES: n1c(scc1C)CNC(=O)c1cc(OC2CCN(C3CCN(CC3)C)CC2)ccc1
• Canonical SMILES: CN1CCC(CC1)N1CCC(CC1)Oc1cccc(c1)C(=O)NCc1scc(n1)C
• InChI: InChI=1S/C23H32N4O2S/c1-17-16-30-22(25-17)15-24-23(28)18-4-3-5-21(14-18)29-20-8-12-27(13-9-20)19-6-10-26(2)11-7-19/h3-5,14,16,19-20H,6-13,15H2,1-2H3,(H,24,28)
• InChIKey: XLNYSJIBEVAZBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-{[1-(1-methylpiperidin-4-yl)piperidin-4-yl]oxy}benzamide
• 别名: 3-[(1'-methyl-1,4'-bipiperidin-4-yl)oxy]-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.289238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.4485266
• LogD (pH = 7.4): -0.8864138
• Log P: 1.5313057
• 摩尔折射率: 121.138 cm^3
• 极化性: 46.65885 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.9
• LOG S: -4.23
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6