1-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 850532
• 分子式: C22H30N6O2
• 平均质量: 410.5126
• 单一同位素质量: 410.24302423
• SMILES: c1(C(=O)N2CCC(N3CC(C(=O)NCc4ncccc4)CCC3)CC2)n(ccn1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)c1nccn1C)NCc1ccccn1
• InChI: InChI=1S/C22H30N6O2/c1-26-14-10-24-20(26)22(30)27-12-7-19(8-13-27)28-11-4-5-17(16-28)21(29)25-15-18-6-2-3-9-23-18/h2-3,6,9-10,14,17,19H,4-5,7-8,11-13,15-16H2,1H3,(H,25,29)
• InChIKey: QNVCIIUJSWWRTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(1-methylimidazole-2-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-[(1-methyl-1H-imidazol-2-yl)carbonyl]-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.152552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.3708057
• LogD (pH = 7.4): -2.0318048
• Log P: 0.014819437
• 摩尔折射率: 114.5899 cm^3
• 极化性: 43.83121 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -1.67
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 5