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

• ChemBase编号: 828030
• 分子式: C27H38N4O3
• 平均质量: 466.61562
• 单一同位素质量: 466.2943911
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(NCC(N2CCOCC2)(C)C)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCC(N1CCOCC1)(C)C)COc1ccccc1
• InChI: InChI=1S/C27H38N4O3/c1-27(2,31-16-18-33-19-17-31)21-28-22-12-14-30(15-13-22)24-10-8-23(9-11-24)29-26(32)20-34-25-6-4-3-5-7-25/h3-11,22,28H,12-21H2,1-2H3,(H,29,32)
• InChIKey: YLFYNENASSKXGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.790596
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.37896344
• LogD (pH = 7.4): 0.22715276
• Log P: 2.9769576
• 摩尔折射率: 137.6187 cm^3
• 极化性: 52.84876 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: 3.38
• LOG S: -3.99
• 极化表面积: 66.07 Å^2
• 可自由旋转的化学键: 9