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

• ChemBase编号: 493939
• 分子式: C23H32N2O6
• 平均质量: 432.50998
• 单一同位素质量: 432.22603675
• SMILES: C1(=C(OCCO1)C)C(=O)N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1=C(C)OCCO1
• InChI: InChI=1S/C23H32N2O6/c1-16-22(31-12-11-30-16)23(27)25-10-4-5-17(15-25)6-9-21(26)24-14-18-7-8-19(28-2)13-20(18)29-3/h7-8,13,17H,4-6,9-12,14-15H2,1-3H3,(H,24,26)
• InChIKey: PJDQHTIZSRCNNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.100552
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.80085367
• LogD (pH = 7.4): 0.8008544
• Log P: 0.80085444
• 摩尔折射率: 117.9435 cm^3
• 极化性: 45.12824 Å^3
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.19
• 极化表面积: 86.33 Å^2
• 可自由旋转的化学键: 6