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

• ChemBase编号: 387718
• 分子式: C28H39N5O2
• 平均质量: 477.64156
• 单一同位素质量: 477.31037551
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NCC3(N4CCOCC4)CCCCC3)CC2)ccc1
• Canonical SMILES: O=C(c1cccnc1)Nc1cccc(c1)N1CCC(CC1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C28H39N5O2/c34-27(23-6-5-13-29-21-23)31-25-7-4-8-26(20-25)32-14-9-24(10-15-32)30-22-28(11-2-1-3-12-28)33-16-18-35-19-17-33/h4-8,13,20-21,24,30H,1-3,9-12,14-19,22H2,(H,31,34)
• InChIKey: QYQDLIKCYSAJJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.693545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.52282435
• LogD (pH = 7.4): 0.3196864
• Log P: 3.1224437
• 摩尔折射率: 142.017 cm^3
• 极化性: 54.207195 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.82
• LOG S: -4.16
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7