1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide

• ChemBase编号: 617577
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(n(ccn1)C)CN1C(C(=O)Nc2cnc(Oc3ccccc3)cc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1Cc1nccn1C)Nc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C22H25N5O2/c1-26-14-12-23-20(26)16-27-13-6-5-9-19(27)22(28)25-17-10-11-21(24-15-17)29-18-7-3-2-4-8-18/h2-4,7-8,10-12,14-15,19H,5-6,9,13,16H2,1H3,(H,25,28)
• InChIKey: QUXHUSAOLJDUKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-N-(6-phenoxypyridin-3-yl)piperidine-2-carboxamide
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(6-phenoxy-3-pyridinyl)-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.361463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2661223
• LogD (pH = 7.4): 2.9205887
• Log P: 2.944695
• 摩尔折射率: 112.4258 cm^3
• 极化性: 42.813534 Å^3
• 极化表面积: 72.28 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -4.24
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6