N-{3-[4-(4-methyl-3-phenylpiperazin-1-yl)piperidin-1-yl]phenyl}pyridine-3-carboxamide

• ChemBase编号: 384269
• 分子式: C28H33N5O
• 平均质量: 455.59452
• 单一同位素质量: 455.2685107
• SMILES: N1(CC(N(CC1)C)c1ccccc1)C1CCN(c2cc(NC(=O)c3cnccc3)ccc2)CC1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)N1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C28H33N5O/c1-31-17-18-33(21-27(31)22-7-3-2-4-8-22)25-12-15-32(16-13-25)26-11-5-10-24(19-26)30-28(34)23-9-6-14-29-20-23/h2-11,14,19-20,25,27H,12-13,15-18,21H2,1H3,(H,30,34)
• InChIKey: GDONYXYSBDVBDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693338
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46430844
• LogD (pH = 7.4): 2.1162837
• Log P: 3.613668
• 摩尔折射率: 139.6472 cm^3
• 极化性: 52.809105 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: 4
• 质子供体: 1
• Log P: 4.01
• LOG S: -4.72
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5