N-(1H-imidazol-2-ylmethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide

• ChemBase编号: 860434
• 分子式: C22H32N6O
• 平均质量: 396.52908
• 单一同位素质量: 396.26375967
• SMILES: N1(C2CCN(Cc3nc(ccc3)C)CC2)CCC(C(=O)NCc2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C)NCc1ncc[nH]1
• InChI: InChI=1S/C22H32N6O/c1-17-3-2-4-19(26-17)16-27-11-7-20(8-12-27)28-13-5-18(6-14-28)22(29)25-15-21-23-9-10-24-21/h2-4,9-10,18,20H,5-8,11-16H2,1H3,(H,23,24)(H,25,29)
• InChIKey: PVHGUCBNSCPFCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-1-{1-[(6-methylpyridin-2-yl)methyl]piperidin-4-yl}piperidine-4-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-1'-[(6-methylpyridin-2-yl)methyl]-1,4'-bipiperidine-4-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 0.09
• LOG S: -2.18
• 极化表面积: 77.15 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.576298
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.543425
• LogD (pH = 7.4): -2.3224993
• Log P: 0.105631985
• 摩尔折射率: 113.9594 cm^3
• 极化性: 44.343513 Å^3
• 极化表面积: 77.15 Å^2
• 可自由旋转的化学键: 6