N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 602379
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: C(=O)(c1cnccc1)NCC1CN(CC#Cc2ccccc2)CCC1
• Canonical SMILES: O=C(c1cccnc1)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C21H23N3O/c25-21(20-11-4-12-22-16-20)23-15-19-10-6-14-24(17-19)13-5-9-18-7-2-1-3-8-18/h1-4,7-8,11-12,16,19H,6,10,13-15,17H2,(H,23,25)
• InChIKey: BKCJJANHUVOESP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}pyridine-3-carboxamide
• 别名: N-{[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.843135
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3914273
• LogD (pH = 7.4): 2.095136
• Log P: 2.5571704
• 摩尔折射率: 98.291 cm^3
• 极化性: 38.133976 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6