N-methyl-3-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide

• ChemBase编号: 666690
• 分子式: C26H37N5O2
• 平均质量: 451.60428
• 单一同位素质量: 451.29472545
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)N1CC(CCC(=O)N(C2CCN(CC2)C)C)CCC1
• Canonical SMILES: CN1CCC(CC1)N(C(=O)CCC1CCCN(C1)C(=O)c1nc([nH]c1C)c1ccccc1)C
• InChI: InChI=1S/C26H37N5O2/c1-19-24(28-25(27-19)21-9-5-4-6-10-21)26(33)31-15-7-8-20(18-31)11-12-23(32)30(3)22-13-16-29(2)17-14-22/h4-6,9-10,20,22H,7-8,11-18H2,1-3H3,(H,27,28)
• InChIKey: CDVBMAXWDJYEHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide
• IUPAC传统名: N-methyl-3-[1-(5-methyl-2-phenyl-1H-imidazole-4-carbonyl)piperidin-3-yl]-N-(1-methylpiperidin-4-yl)propanamide
• 别名: N-methyl-3-{1-[(5-methyl-2-phenyl-1H-imidazol-4-yl)carbonyl]-3-piperidinyl}-N-(1-methyl-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 10.57693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7127224
• LogD (pH = 7.4): 1.0336933
• Log P: 2.2144003
• 摩尔折射率: 142.3116 cm^3
• 极化性: 50.914085 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -4.75
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 6