3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 827634
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: N1(Cc2cc(C(=O)C)ccc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O3/c1-17-8-10-22(28-17)14-24-23(27)11-9-19-6-4-12-25(15-19)16-20-5-3-7-21(13-20)18(2)26/h3,5,7-8,10,13,19H,4,6,9,11-12,14-16H2,1-2H3,(H,24,27)
• InChIKey: TWTXHJRWPVVZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-3-yl}-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-[1-(3-acetylbenzyl)-3-piperidinyl]-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.968375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.28384066
• LogD (pH = 7.4): 2.0344663
• Log P: 2.6575391
• 摩尔折射率: 111.3566 cm^3
• 极化性: 42.70109 Å^3
• 极化表面积: 62.55 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: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.08
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8