N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine

• ChemBase编号: 582772
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c1(C(=O)N2CC(Nc3cc4c(OCCO4)cc3)CCC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCCC(C1)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H20N4O3S/c1-11-16(25-20-19-11)17(22)21-6-2-3-13(10-21)18-12-4-5-14-15(9-12)24-8-7-23-14/h4-5,9,13,18H,2-3,6-8,10H2,1H3
• InChIKey: LBWVSBGSPLYVGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-amine
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2037611
• LogD (pH = 7.4): 1.3743064
• Log P: 1.3769815
• 摩尔折射率: 96.0548 cm^3
• 极化性: 35.480434 Å^3
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.88
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 3