3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-(1-benzylpyrrolidin-3-yl)propanamide

• ChemBase编号: 611363
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: N1(CC(NC(=O)CCC2CCN(Cc3cc(C(=O)C)ccc3)CC2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(NC1CCN(C1)Cc1ccccc1)CCC1CCN(CC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C28H37N3O2/c1-22(32)26-9-5-8-25(18-26)20-30-15-12-23(13-16-30)10-11-28(33)29-27-14-17-31(21-27)19-24-6-3-2-4-7-24/h2-9,18,23,27H,10-17,19-21H2,1H3,(H,29,33)
• InChIKey: IINOPAQUWWSCNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-(1-benzylpyrrolidin-3-yl)propanamide
• IUPAC传统名: 3-{1-[(3-acetylphenyl)methyl]piperidin-4-yl}-N-(1-benzylpyrrolidin-3-yl)propanamide
• 别名: 3-[1-(3-acetylbenzyl)-4-piperidinyl]-N-(1-benzyl-3-pyrrolidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.604459
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9631411
• LogD (pH = 7.4): 1.5808069
• Log P: 3.286624
• 摩尔折射率: 134.4787 cm^3
• 极化性: 52.261723 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -4.0
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 9