N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 832137
• 分子式: C23H35N3O4
• 平均质量: 417.5417
• 单一同位素质量: 417.26275662
• SMILES: C1(C(=O)N(CCOc2ccc(cc2)C)C)CN(C(=O)CC1)CCCN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)OCCN(C(=O)C1CCC(=O)N(C1)CCCN1CCOCC1)C
• InChI: InChI=1S/C23H35N3O4/c1-19-4-7-21(8-5-19)30-17-12-24(2)23(28)20-6-9-22(27)26(18-20)11-3-10-25-13-15-29-16-14-25/h4-5,7-8,20H,3,6,9-18H2,1-2H3
• InChIKey: ZPFNDHCOUHRAON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(morpholin-4-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: N-methyl-N-[2-(4-methylphenoxy)ethyl]-1-[3-(4-morpholinyl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2888598
• LogD (pH = 7.4): 1.0058323
• Log P: 1.1252717
• 摩尔折射率: 117.0095 cm^3
• 极化性: 45.42128 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 2.57
• LOG S: -0.79
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9