N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide

• ChemBase编号: 622755
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: N1(C(=O)Cc2cscc2)CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C22H26N2O4S/c25-21(23-18-2-3-19-20(14-18)28-11-10-27-19)4-1-16-5-8-24(9-6-16)22(26)13-17-7-12-29-15-17/h2-3,7,12,14-16H,1,4-6,8-11,13H2,(H,23,25)
• InChIKey: JPJSRIJLSLRCOP-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-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(thiophen-3-yl)acetyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-thienylacetyl)-4-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.302238
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6855607
• LogD (pH = 7.4): 2.6855607
• Log P: 2.6855607
• 摩尔折射率: 112.8797 cm^3
• 极化性: 43.001637 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 4.37
• LOG S: -5.26
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6