3-(1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 382112
• 分子式: C16H25N5O3S2
• 平均质量: 399.5314
• 单一同位素质量: 399.13988169
• SMILES: s1c(nnc1N)SCC(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CCC(=O)N1CCOCC1)CSc1nnc(s1)N
• InChI: InChI=1S/C16H25N5O3S2/c17-15-18-19-16(26-15)25-11-14(23)21-5-1-2-12(10-21)3-4-13(22)20-6-8-24-9-7-20/h12H,1-11H2,(H2,17,18)
• InChIKey: BBGVQEBIKBYXIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-(1-{2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl}piperidin-3-yl)-1-(morpholin-4-yl)propan-1-one
• 别名: 5-({2-[3-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]-2-oxoethyl}thio)-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.450418
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07071631
• LogD (pH = 7.4): -0.070714444
• Log P: -0.070714384
• 摩尔折射率: 103.814 cm^3
• 极化性: 39.02406 Å^3
• 极化表面积: 101.65 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: 1.11
• LOG S: -3.06
• 极化表面积: 101.65 Å^2
• 可自由旋转的化学键: 6