N-(1-benzylpiperidin-4-yl)-2-cyclopropyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 581051
• 分子式: C30H35N3O3
• 平均质量: 485.6172
• 单一同位素质量: 485.267842
• SMILES: n1(c(c(C(=O)NC2CCN(Cc3ccccc3)CC2)c(=O)cc1C)C1CC1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1C1CC1)C(=O)NC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C30H35N3O3/c1-21-18-26(34)28(29(23-12-13-23)33(21)20-24-10-6-7-11-27(24)36-2)30(35)31-25-14-16-32(17-15-25)19-22-8-4-3-5-9-22/h3-11,18,23,25H,12-17,19-20H2,1-2H3,(H,31,35)
• InChIKey: QFZOPWUWAABRPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-benzylpiperidin-4-yl)-2-cyclopropyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(1-benzylpiperidin-4-yl)-2-cyclopropyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carboxamide
• 别名: N-(1-benzyl-4-piperidinyl)-2-cyclopropyl-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.246194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3831226
• LogD (pH = 7.4): 3.1416717
• Log P: 3.806772
• 摩尔折射率: 145.6754 cm^3
• 极化性: 55.023884 Å^3
• 极化表面积: 61.88 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: 2.51
• LOG S: -5.04
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 7