N-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase编号: 468805
• 分子式: C25H34N4O3
• 平均质量: 438.56246
• 单一同位素质量: 438.26309097
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCN1CCOCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCN1CCOCC1)COc1ccccc1
• InChI: InChI=1S/C25H34N4O3/c30-25(20-32-24-4-2-1-3-5-24)27-22-6-8-23(9-7-22)29-13-10-21(11-14-29)26-12-15-28-16-18-31-19-17-28/h1-9,21,26H,10-20H2,(H,27,30)
• InChIKey: CKFSDFPTFNNQHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC传统名: N-[4-(4-{[2-(morpholin-4-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• 别名: N-[4-(4-{[2-(4-morpholinyl)ethyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.789842
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9794735
• LogD (pH = 7.4): -0.22813615
• Log P: 2.279806
• 摩尔折射率: 128.5617 cm^3
• 极化性: 49.163364 Å^3
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.29
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9