N-(1-phenylpiperidin-4-yl)-2-(1-propylpiperidin-4-yl)acetamide

• ChemBase编号: 661509
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(CCC(NC(=O)CC2CCN(CC2)CCC)CC1)c1ccccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-2-12-23-13-8-18(9-14-23)17-21(25)22-19-10-15-24(16-11-19)20-6-4-3-5-7-20/h3-7,18-19H,2,8-17H2,1H3,(H,22,25)
• InChIKey: OVMKRMIZUNRRLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-phenylpiperidin-4-yl)-2-(1-propylpiperidin-4-yl)acetamide
• IUPAC传统名: N-(1-phenylpiperidin-4-yl)-2-(1-propylpiperidin-4-yl)acetamide
• 别名: N-(1-phenyl-4-piperidinyl)-2-(1-propyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.165016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8866289
• LogD (pH = 7.4): 0.7200076
• Log P: 2.6658716
• 摩尔折射率: 104.8862 cm^3
• 极化性: 40.38371 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.19
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 6