3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 725016
• 分子式: C25H32N2O5
• 平均质量: 440.53198
• 单一同位素质量: 440.23112213
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2cc3c(OCCO3)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C25H32N2O5/c1-29-20-5-6-21(23(16-20)30-2)26-25(28)8-4-18-9-11-27(12-10-18)17-19-3-7-22-24(15-19)32-14-13-31-22/h3,5-7,15-16,18H,4,8-14,17H2,1-2H3,(H,26,28)
• InChIKey: APUUTVGFBXJPRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-N-(2,4-dimethoxyphenyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-piperidinyl]-N-(2,4-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.80941
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32256243
• LogD (pH = 7.4): 2.0605626
• Log P: 3.2530153
• 摩尔折射率: 124.3198 cm^3
• 极化性: 47.83502 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.15
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 6