1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 638208
• 分子式: C24H32N4O2S
• 平均质量: 440.60148
• 单一同位素质量: 440.22459728
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(Cc4ccccc4)CC3)CCC2)c(ncs1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1scnc1C
• InChI: InChI=1S/C24H32N4O2S/c1-19-23(31-18-25-19)24(30)28-11-5-8-21(17-28)9-10-22(29)27-14-12-26(13-15-27)16-20-6-3-2-4-7-20/h2-4,6-7,18,21H,5,8-17H2,1H3
• InChIKey: LPCIBFIKPQLFNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.57724446
• LogD (pH = 7.4): 2.0111108
• Log P: 2.1900773
• 摩尔折射率: 124.2731 cm^3
• 极化性: 47.528015 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -2.44
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6