1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 315426
• 分子式: C18H25N5OS2
• 平均质量: 391.554
• 单一同位素质量: 391.15005245
• SMILES: s1c(nnc1C)SCC(=O)N1CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)CSc1nnc(s1)C)Cc1ccncc1
• InChI: InChI=1S/C18H25N5OS2/c1-3-22(11-15-6-8-19-9-7-15)16-5-4-10-23(12-16)17(24)13-25-18-21-20-14(2)26-18/h6-9,16H,3-5,10-13H2,1-2H3
• InChIKey: GXIRMMIEAKFIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-[ethyl(pyridin-4-ylmethyl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: N-ethyl-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.743183
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.549021
• LogD (pH = 7.4): 0.20062205
• Log P: 1.3387004
• 摩尔折射率: 108.3445 cm^3
• 极化性: 41.213352 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.38
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 6