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

• ChemBase编号: 603673
• 分子式: C28H33N5O
• 平均质量: 455.59452
• 单一同位素质量: 455.2685107
• SMILES: N1(c2c(C)cccc2)CCN(C2CCN(c3cc(NC(=O)c4ccncc4)ccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccncc1)Nc1cccc(c1)N1CCC(CC1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H33N5O/c1-22-5-2-3-8-27(22)33-19-17-32(18-20-33)25-11-15-31(16-12-25)26-7-4-6-24(21-26)30-28(34)23-9-13-29-14-10-23/h2-10,13-14,21,25H,11-12,15-20H2,1H3,(H,30,34)
• InChIKey: ANZZGFCWYPXIKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.917836
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3581716
• LogD (pH = 7.4): 3.111471
• Log P: 4.233969
• 摩尔折射率: 140.9041 cm^3
• 极化性: 52.339233 Å^3
• 极化表面积: 51.71 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: 3
• 质子供体: 1
• Log P: 3.7
• LOG S: -5.99
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5