N-[3-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide

• ChemBase编号: 399866
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C(=O)(c1cnccc1)Nc1cc(N2CCC(NCC(O)(CC=C)CC=C)CC2)ccc1
• Canonical SMILES: C=CCC(CNC1CCN(CC1)c1cccc(c1)NC(=O)c1cccnc1)(CC=C)O
• InChI: InChI=1S/C25H32N4O2/c1-3-12-25(31,13-4-2)19-27-21-10-15-29(16-11-21)23-9-5-8-22(17-23)28-24(30)20-7-6-14-26-18-20/h3-9,14,17-18,21,27,31H,1-2,10-13,15-16,19H2,(H,28,30)
• InChIKey: BIVMZTZCCYDJQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• IUPAC传统名: N-[3-(4-{[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]amino}piperidin-1-yl)phenyl]pyridine-3-carboxamide
• 别名: N-(3-{4-[(2-allyl-2-hydroxy-4-penten-1-yl)amino]-1-piperidinyl}phenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.595474
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.30262497
• LogD (pH = 7.4): 0.23797002
• Log P: 2.932516
• 摩尔折射率: 127.7071 cm^3
• 极化性: 48.063053 Å^3
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.8
• LOG S: -4.96
• 极化表面积: 77.49 Å^2
• 可自由旋转的化学键: 10