3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide

• ChemBase编号: 406743
• 分子式: C20H26N2O4
• 平均质量: 358.43144
• 单一同位素质量: 358.18925732
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C20H26N2O4/c1-15-19(26-14-13-25-15)20(24)22-11-9-16(10-12-22)7-8-18(23)21-17-5-3-2-4-6-17/h2-6,16H,7-14H2,1H3,(H,21,23)
• InChIKey: UCNUVANROYPOGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• IUPAC传统名: 3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]-N-phenylpropanamide
• 别名: 3-{1-[(3-methyl-5,6-dihydro-1,4-dioxin-2-yl)carbonyl]-4-piperidinyl}-N-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.203858
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3313382
• LogD (pH = 7.4): 1.3313385
• Log P: 1.3313385
• 摩尔折射率: 102.0399 cm^3
• 极化性: 38.214108 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: 2.74
• LOG S: -5.09
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5