1-(2-methoxyacetyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 708948
• 分子式: C21H30N2O3
• 平均质量: 358.4745
• 单一同位素质量: 358.22564283
• SMILES: N1(C(=O)COC)CCC(C(=O)NC(c2cc3c(cc2)CCCC3)C)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NC(c1ccc2c(c1)CCCC2)C
• InChI: InChI=1S/C21H30N2O3/c1-15(18-8-7-16-5-3-4-6-19(16)13-18)22-21(25)17-9-11-23(12-10-17)20(24)14-26-2/h7-8,13,15,17H,3-6,9-12,14H2,1-2H3,(H,22,25)
• InChIKey: XLKSYYRUVRMVEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.625266
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3260887
• LogD (pH = 7.4): 2.3260887
• Log P: 2.3260887
• 摩尔折射率: 102.3271 cm^3
• 极化性: 39.444927 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5