N-[phenyl(pyridin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 456431
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N(C(=O)CC1CCN(CC1)CCC)C(c1ccncc1)c1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC(c1ccncc1)c1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-2-14-25-15-10-18(11-16-25)17-21(26)24-22(19-6-4-3-5-7-19)20-8-12-23-13-9-20/h3-9,12-13,18,22H,2,10-11,14-17H2,1H3,(H,24,26)
• InChIKey: ZVCJPUXRISFLNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[phenyl(pyridin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-[phenyl(pyridin-4-yl)methyl]-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-[phenyl(4-pyridinyl)methyl]-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.483076
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40782672
• LogD (pH = 7.4): 1.0949897
• Log P: 3.0389862
• 摩尔折射率: 105.6751 cm^3
• 极化性: 41.303455 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: 2.93
• LOG S: -2.96
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7