N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-2-(piperidin-1-yl)acetamide

• ChemBase编号: 418941
• 分子式: C22H35N3O
• 平均质量: 357.5328
• 单一同位素质量: 357.27801276
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)CN1CCCCC1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)CN1CCCCC1)CCc1ccccc1
• InChI: InChI=1S/C22H35N3O/c1-23-15-10-21(11-16-23)18-25(17-12-20-8-4-2-5-9-20)22(26)19-24-13-6-3-7-14-24/h2,4-5,8-9,21H,3,6-7,10-19H2,1H3
• InChIKey: SWQSVZAMLVLICD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-2-(piperidin-1-yl)acetamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-2-(piperidin-1-yl)acetamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-N-(2-phenylethyl)-2-(1-piperidinyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.7806907
• LogD (pH = 7.4): 0.56137264
• Log P: 2.6594696
• 摩尔折射率: 109.467 cm^3
• 极化性: 42.62297 Å^3
• 极化表面积: 26.79 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: 0
• Log P: 3.85
• LOG S: -1.73
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7