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

• ChemBase编号: 515845
• 分子式: C18H29N5O2S
• 平均质量: 379.52016
• 单一同位素质量: 379.20419619
• SMILES: c1(C(=O)N2CCC(CCC(=O)N3CCN(CC3)CC)CC2)c(nns1)C
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)c1snnc1C
• InChI: InChI=1S/C18H29N5O2S/c1-3-21-10-12-22(13-11-21)16(24)5-4-15-6-8-23(9-7-15)18(25)17-14(2)19-20-26-17/h15H,3-13H2,1-2H3
• InChIKey: OGHSGRUENBGIND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1530942
• LogD (pH = 7.4): 0.4069482
• Log P: 0.6744033
• 摩尔折射率: 103.5757 cm^3
• 极化性: 38.985874 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.35
• LOG S: -1.39
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4