N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-methyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 730587
• 分子式: C25H29ClN4O2S
• 平均质量: 485.04136
• 单一同位素质量: 484.16997487
• SMILES: c1(nc(sc1)C)C(=O)NCC(Oc1cc(CN2CCN(c3cc(Cl)ccc3)CC2)ccc1)C
• Canonical SMILES: CC(Oc1cccc(c1)CN1CCN(CC1)c1cccc(c1)Cl)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C25H29ClN4O2S/c1-18(15-27-25(31)24-17-33-19(2)28-24)32-23-8-3-5-20(13-23)16-29-9-11-30(12-10-29)22-7-4-6-21(26)14-22/h3-8,13-14,17-18H,9-12,15-16H2,1-2H3,(H,27,31)
• InChIKey: RUZICTILIMOVEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(3-{[4-(3-chlorophenyl)piperazin-1-yl]methyl}phenoxy)propyl]-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-[2-(3-{[4-(3-chlorophenyl)-1-piperazinyl]methyl}phenoxy)propyl]-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.61232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.443343
• LogD (pH = 7.4): 4.127995
• Log P: 4.559576
• 摩尔折射率: 134.1773 cm^3
• 极化性: 51.117153 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 5.16
• LOG S: -6.23
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 8