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

• ChemBase编号: 546608
• 分子式: C22H30N2O6
• 平均质量: 418.4834
• 单一同位素质量: 418.21038669
• SMILES: C1(=C(OCCO1)C)C(=O)N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C22H30N2O6/c1-15-21(30-13-12-29-15)22(26)24-10-8-16(9-11-24)4-7-20(25)23-18-6-5-17(27-2)14-19(18)28-3/h5-6,14,16H,4,7-13H2,1-3H3,(H,23,25)
• InChIKey: MHWUBIDJXPZXOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-[1-(3-methyl-5,6-dihydro-1,4-dioxine-2-carbonyl)piperidin-4-yl]propanamide
• 别名: N-(2,4-dimethoxyphenyl)-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: 12.809385
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0159956
• LogD (pH = 7.4): 1.0159944
• Log P: 1.015996
• 摩尔折射率: 114.9663 cm^3
• 极化性: 43.28666 Å^3
• 极化表面积: 86.33 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: 6
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.67
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 5