N-cyclopropyl-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 559647
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(Cc2ccc(NC(=O)C)cc2)CCC(CCC(=O)NC2CC2)CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)Cc1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C20H29N3O2/c1-15(24)21-18-5-2-17(3-6-18)14-23-12-10-16(11-13-23)4-9-20(25)22-19-7-8-19/h2-3,5-6,16,19H,4,7-14H2,1H3,(H,21,24)(H,22,25)
• InChIKey: BASMTBYCUNOINH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[(4-acetamidophenyl)methyl]piperidin-4-yl}propanamide
• 别名: 3-{1-[4-(acetylamino)benzyl]-4-piperidinyl}-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.3414545
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5085982
• LogD (pH = 7.4): 0.033594556
• Log P: 1.7409317
• 摩尔折射率: 100.9518 cm^3
• 极化性: 38.57906 Å^3
• 极化表面积: 61.44 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -3.52
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7