4-[2-(morpholin-2-yl)acetamido]-N-phenylpiperidine-1-carboxamide

• ChemBase编号: 658901
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: C(=O)(N1CCC(NC(=O)CC2OCCNC2)CC1)Nc1ccccc1
• Canonical SMILES: O=C(CC1OCCNC1)NC1CCN(CC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C18H26N4O3/c23-17(12-16-13-19-8-11-25-16)20-15-6-9-22(10-7-15)18(24)21-14-4-2-1-3-5-14/h1-5,15-16,19H,6-13H2,(H,20,23)(H,21,24)
• InChIKey: ZJJPXJIHGUWVJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(morpholin-2-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(morpholin-2-yl)acetamido]-N-phenylpiperidine-1-carboxamide
• 别名: 4-[(morpholin-2-ylacetyl)amino]-N-phenylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.420827
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.8251834
• LogD (pH = 7.4): -1.1363556
• Log P: -0.058482915
• 摩尔折射率: 95.7951 cm^3
• 极化性: 36.747177 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.97
• LOG S: -2.21
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 4