2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 624525
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: c1(c(C(=O)N)cccn1)N1CC(Nc2ccc(cc2)C(C)C)CCC1
• Canonical SMILES: CC(c1ccc(cc1)NC1CCCN(C1)c1ncccc1C(=O)N)C
• InChI: InChI=1S/C20H26N4O/c1-14(2)15-7-9-16(10-8-15)23-17-5-4-12-24(13-17)20-18(19(21)25)6-3-11-22-20/h3,6-11,14,17,23H,4-5,12-13H2,1-2H3,(H2,21,25)
• InChIKey: VQNPIZBUVWDIRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: 2-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}pyridine-3-carboxamide
• 别名: 2-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.745095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0508764
• LogD (pH = 7.4): 3.290168
• Log P: 3.2937877
• 摩尔折射率: 103.4064 cm^3
• 极化性: 38.063477 Å^3
• 极化表面积: 71.25 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: 2
• 质子供体: 2
• Log P: 2.91
• LOG S: -4.15
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5