3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 355118
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: C1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C24H28N2O4/c1-17-5-4-6-19(15-17)25-23(27)10-9-18-11-13-26(14-12-18)24(28)22-16-29-20-7-2-3-8-21(20)30-22/h2-8,15,18,22H,9-14,16H2,1H3,(H,25,27)
• InChIKey: NNFRFOKLIKWDQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 12.67696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4707315
• LogD (pH = 7.4): 3.4707294
• Log P: 3.4707315
• 摩尔折射率: 115.3374 cm^3
• 极化性: 44.248775 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.04
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5