1-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

• ChemBase编号: 711907
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(nc[nH]c1C)CN1CCC(C(=O)Nc2cnc(Oc3ccccc3)cc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nc[nH]c1C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-16-20(25-15-24-16)14-27-11-9-17(10-12-27)22(28)26-18-7-8-21(23-13-18)29-19-5-3-2-4-6-19/h2-8,13,15,17H,9-12,14H2,1H3,(H,24,25)(H,26,28)
• InChIKey: DCBGKXYSZIBEEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide
• 别名: 1-[(5-methyl-1H-imidazol-4-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.753566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6206795
• LogD (pH = 7.4): 1.9611231
• Log P: 2.4616907
• 摩尔折射率: 113.2396 cm^3
• 极化性: 42.816322 Å^3
• 极化表面积: 83.14 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.84
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 6