N-[2-phenyl-2-(piperidin-1-yl)ethyl]-3-(pyridin-3-yl)propanamide

• ChemBase编号: 529690
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N1(C(CNC(=O)CCc2cnccc2)c2ccccc2)CCCCC1
• Canonical SMILES: O=C(NCC(c1ccccc1)N1CCCCC1)CCc1cccnc1
• InChI: InChI=1S/C21H27N3O/c25-21(12-11-18-8-7-13-22-16-18)23-17-20(19-9-3-1-4-10-19)24-14-5-2-6-15-24/h1,3-4,7-10,13,16,20H,2,5-6,11-12,14-15,17H2,(H,23,25)
• InChIKey: GUJJDAJONJDTBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-3-(pyridin-3-yl)propanamide
• 别名: N-(2-phenyl-2-piperidin-1-ylethyl)-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.756748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.050966684
• LogD (pH = 7.4): 1.7925831
• Log P: 2.9078746
• 摩尔折射率: 100.9725 cm^3
• 极化性: 39.462116 Å^3
• 极化表面积: 45.23 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -2.28
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7