N-[(1-methylpiperidin-4-yl)methyl]-2-(morpholin-4-yl)-N-(2-phenylethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 379789
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: C(=O)(N(CC1CCN(CC1)C)CCc1ccccc1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)C(c1cccnc1)N1CCOCC1)CCc1ccccc1
• InChI: InChI=1S/C26H36N4O2/c1-28-13-9-23(10-14-28)21-30(15-11-22-6-3-2-4-7-22)26(31)25(24-8-5-12-27-20-24)29-16-18-32-19-17-29/h2-8,12,20,23,25H,9-11,13-19,21H2,1H3
• InChIKey: UAWZSYPENMQHLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methylpiperidin-4-yl)methyl]-2-(morpholin-4-yl)-N-(2-phenylethyl)-2-(pyridin-3-yl)acetamide
• IUPAC传统名: N-[(1-methylpiperidin-4-yl)methyl]-2-(morpholin-4-yl)-N-(2-phenylethyl)-2-(pyridin-3-yl)acetamide
• 别名: N-[(1-methyl-4-piperidinyl)methyl]-2-(4-morpholinyl)-N-(2-phenylethyl)-2-(3-pyridinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0234516
• LogD (pH = 7.4): 0.7447385
• Log P: 2.30936
• 摩尔折射率: 128.6005 cm^3
• 极化性: 50.14779 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.71
• LOG S: -0.3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 8