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

• ChemBase编号: 757312
• 分子式: C22H26N2O4S
• 平均质量: 414.51784
• 单一同位素质量: 414.16132832
• SMILES: C(=O)(c1c(ccs1)C)N1CCC(CC1)CCC(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)C(=O)c1sccc1C
• InChI: InChI=1S/C22H26N2O4S/c1-15-8-13-29-21(15)22(26)24-9-6-16(7-10-24)2-5-20(25)23-17-3-4-18-19(14-17)28-12-11-27-18/h3-4,8,13-14,16H,2,5-7,9-12H2,1H3,(H,23,25)
• InChIKey: AEIZUZPJHPPIAS-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-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1-[(3-methyl-2-thienyl)carbonyl]-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): 3.3512561
• LogD (pH = 7.4): 3.3512561
• Log P: 3.3512561
• 摩尔折射率: 113.6536 cm^3
• 极化性: 42.728157 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: 3.08
• LOG S: -5.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5