1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 316070
• 分子式: C18H22N4O3S2
• 平均质量: 406.52228
• 单一同位素质量: 406.11333258
• SMILES: s1c(nnc1C)SCC(=O)N1CC(Nc2cc3c(OCCO3)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc2c(c1)OCCO2)CSc1nnc(s1)C
• InChI: InChI=1S/C18H22N4O3S2/c1-12-20-21-18(27-12)26-11-17(23)22-6-2-3-14(10-22)19-13-4-5-15-16(9-13)25-8-7-24-15/h4-5,9,14,19H,2-3,6-8,10-11H2,1H3
• InChIKey: PREOAACBLPFIPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]piperidin-1-yl}-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)piperidin-1-yl]-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethanone
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-{[(5-methyl-1,3,4-thiadiazol-2-yl)thio]acetyl}-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 18.743143
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.1001003
• LogD (pH = 7.4): 1.2419326
• Log P: 1.2440788
• 摩尔折射率: 108.3613 cm^3
• 极化性: 40.571777 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 1.92
• LOG S: -4.78
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 5