N-[3-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 455967
• 分子式: C26H33N7O
• 平均质量: 459.58652
• 单一同位素质量: 459.27465871
• SMILES: c1(n(ccn1)C)CN1CCN(C2CCN(c3cc(NC(=O)c4cnccc4)ccc3)CC2)CC1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C26H33N7O/c1-30-13-10-28-25(30)20-31-14-16-33(17-15-31)23-7-11-32(12-8-23)24-6-2-5-22(18-24)29-26(34)21-4-3-9-27-19-21/h2-6,9-10,13,18-19,23H,7-8,11-12,14-17,20H2,1H3,(H,29,34)
• InChIKey: CRHYRCMUARRAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• 别名: N-[3-(4-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-1-piperidinyl)phenyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.693334
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5513805
• LogD (pH = 7.4): 0.60235655
• Log P: 1.7322733
• 摩尔折射率: 137.1555 cm^3
• 极化性: 51.359478 Å^3
• 极化表面积: 69.53 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: 2.02
• LOG S: -3.96
• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 6