N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 712649
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: c12cc(NC(=O)CCC3CCN(Cc4cc(SC)ccc4)CC3)ccc1OCCO2
• Canonical SMILES: CSc1cccc(c1)CN1CCC(CC1)CCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H30N2O3S/c1-30-21-4-2-3-19(15-21)17-26-11-9-18(10-12-26)5-8-24(27)25-20-6-7-22-23(16-20)29-14-13-28-22/h2-4,6-7,15-16,18H,5,8-14,17H2,1H3,(H,25,27)
• InChIKey: RGCPGIWVLDJYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1-{[3-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[3-(methylthio)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.30224
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0863534
• LogD (pH = 7.4): 2.748374
• Log P: 4.196575
• 摩尔折射率: 124.1523 cm^3
• 极化性: 47.679745 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.31
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6