N-[phenyl(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide

• ChemBase编号: 742546
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: N(C(c1ccncc1)c1ccccc1)C(=O)CCCN1CCCCC1
• Canonical SMILES: O=C(NC(c1ccncc1)c1ccccc1)CCCN1CCCCC1
• InChI: InChI=1S/C21H27N3O/c25-20(10-7-17-24-15-5-2-6-16-24)23-21(18-8-3-1-4-9-18)19-11-13-22-14-12-19/h1,3-4,8-9,11-14,21H,2,5-7,10,15-17H2,(H,23,25)
• InChIKey: ODDOFIZJRIYMBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[phenyl(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• IUPAC传统名: N-[phenyl(pyridin-4-yl)methyl]-4-(piperidin-1-yl)butanamide
• 别名: N-[phenyl(4-pyridinyl)methyl]-4-(1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 13.448943
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73988587
• LogD (pH = 7.4): 0.64861625
• Log P: 2.7519672
• 摩尔折射率: 101.1265 cm^3
• 极化性: 39.45811 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: 2.63
• LOG S: -2.61
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7