N-ethyl-4-(4-methylphenoxy)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 738411
• 分子式: C21H32N2O3
• 平均质量: 360.49038
• 单一同位素质量: 360.24129289
• SMILES: C(=O)(C1(Oc2ccc(cc2)C)CCNCC1)N(CC1CCOCC1)CC
• Canonical SMILES: CCN(C(=O)C1(CCNCC1)Oc1ccc(cc1)C)CC1CCOCC1
• InChI: InChI=1S/C21H32N2O3/c1-3-23(16-18-8-14-25-15-9-18)20(24)21(10-12-22-13-11-21)26-19-6-4-17(2)5-7-19/h4-7,18,22H,3,8-16H2,1-2H3
• InChIKey: ITFQUBHBDKZRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(4-methylphenoxy)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-4-(4-methylphenoxy)-N-(oxan-4-ylmethyl)piperidine-4-carboxamide
• 别名: N-ethyl-4-(4-methylphenoxy)-N-(tetrahydro-2H-pyran-4-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0892696
• LogD (pH = 7.4): -0.07849707
• Log P: 2.097889
• 摩尔折射率: 103.5009 cm^3
• 极化性: 40.519196 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.57
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6