3-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 449352
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C23H30N2O3/c1-16-6-9-20(13-17(16)2)23(27)25-12-4-5-19(15-25)8-11-22(26)24-14-21-10-7-18(3)28-21/h6-7,9-10,13,19H,4-5,8,11-12,14-15H2,1-3H3,(H,24,26)
• InChIKey: AIPAKOJLJILONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-[1-(3,4-dimethylbenzoyl)piperidin-3-yl]-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(3,4-dimethylbenzoyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.844422
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4833298
• LogD (pH = 7.4): 3.48333
• Log P: 3.48333
• 摩尔折射率: 111.3653 cm^3
• 极化性: 41.964245 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.79
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6