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

• ChemBase编号: 404999
• 分子式: C25H30N2O5
• 平均质量: 438.5161
• 单一同位素质量: 438.21547207
• SMILES: N1(C(=O)COc2ccc(cc2)C)CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)COc1ccc(cc1)C
• InChI: InChI=1S/C25H30N2O5/c1-18-2-6-21(7-3-18)32-17-25(29)27-12-10-19(11-13-27)4-9-24(28)26-20-5-8-22-23(16-20)31-15-14-30-22/h2-3,5-8,16,19H,4,9-15,17H2,1H3,(H,26,28)
• InChIKey: OJVGXBBOILNFHL-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-(4-methylphenoxy)acetyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[2-(4-methylphenoxy)acetyl]piperidin-4-yl}propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(4-methylphenoxy)acetyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.299988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.101104
• LogD (pH = 7.4): 3.101104
• Log P: 3.101104
• 摩尔折射率: 122.0553 cm^3
• 极化性: 46.774914 Å^3
• 极化表面积: 77.1 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: 5
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.25
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 7