1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 524864
• 分子式: C23H31N5O2S
• 平均质量: 441.58954
• 单一同位素质量: 441.21984626
• SMILES: c1(C(=O)N2CC(CCC(=O)N3CCN(Cc4ccccc4)CC3)CCC2)c(nns1)C
• Canonical SMILES: O=C(N1CCN(CC1)Cc1ccccc1)CCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C23H31N5O2S/c1-18-22(31-25-24-18)23(30)28-11-5-8-20(17-28)9-10-21(29)27-14-12-26(13-15-27)16-19-6-3-2-4-7-19/h2-4,6-7,20H,5,8-17H2,1H3
• InChIKey: ITRWCZAVLOXVDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-(4-benzylpiperazin-1-yl)-3-[1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 1-benzyl-4-(3-{1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50720316
• LogD (pH = 7.4): 1.9410559
• Log P: 2.1200223
• 摩尔折射率: 123.3627 cm^3
• 极化性: 46.697273 Å^3
• 极化表面积: 69.64 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: 0
• Log P: 1.55
• LOG S: -2.08
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6