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

• ChemBase编号: 671111
• 分子式: C21H28N2O5
• 平均质量: 388.45742
• 单一同位素质量: 388.19982201
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)NC(=O)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C21H28N2O5/c1-15-20(28-13-12-27-15)21(25)23-10-8-16(9-11-23)6-7-19(24)22-17-4-3-5-18(14-17)26-2/h3-5,14,16H,6-13H2,1-2H3,(H,22,24)
• InChIKey: OJBXJTMBHOFIQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.785154
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.173667
• LogD (pH = 7.4): 1.1736671
• Log P: 1.1736673
• 摩尔折射率: 108.5031 cm^3
• 极化性: 40.7477 Å^3
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -4.94
• 极化表面积: 77.1 Å^2
• 可自由旋转的化学键: 5