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

• ChemBase编号: 436297
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3ccc(NC(=O)C)cc3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1ccc(cc1)NC(=O)C)C(=O)NC1CC1
• InChI: InChI=1S/C25H31N3O4/c1-17(29)26-20-6-3-18(4-7-20)16-28-13-11-22(12-14-28)32-24-15-19(5-10-23(24)31-2)25(30)27-21-8-9-21/h3-7,10,15,21-22H,8-9,11-14,16H2,1-2H3,(H,26,29)(H,27,30)
• InChIKey: GBYALOZGRALYBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.223806
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.42692646
• LogD (pH = 7.4): 1.3470019
• Log P: 2.1867738
• 摩尔折射率: 125.0974 cm^3
• 极化性: 47.471085 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 1.96
• LOG S: -4.88
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7