N-[2-phenyl-2-(piperidin-1-yl)ethyl]-2-(pyridin-4-yl)acetamide

• ChemBase编号: 522021
• 分子式: C20H25N3O
• 平均质量: 323.432
• 单一同位素质量: 323.19976244
• SMILES: N1(C(CNC(=O)Cc2ccncc2)c2ccccc2)CCCCC1
• Canonical SMILES: O=C(Cc1ccncc1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C20H25N3O/c24-20(15-17-9-11-21-12-10-17)22-16-19(18-7-3-1-4-8-18)23-13-5-2-6-14-23/h1,3-4,7-12,19H,2,5-6,13-16H2,(H,22,24)
• InChIKey: BEZHQMVNPBDBCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]-2-(pyridin-4-yl)acetamide
• 别名: N-(2-phenyl-2-piperidin-1-ylethyl)-2-pyridin-4-ylacetamide

理论计算性质

JChem

• Acid pKa: 15.632743
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51029795
• LogD (pH = 7.4): 1.3477328
• Log P: 2.463306
• 摩尔折射率: 96.3715 cm^3
• 极化性: 37.61555 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: 1.72
• LOG S: -1.73
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6