1-(2-methoxyethyl)-N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 636333
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCC(C(=O)NC(c2c3c(ccc2)cccc3)(C)C)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NC(c1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C22H28N2O3/c1-22(2,19-10-6-8-16-7-4-5-9-18(16)19)23-21(26)17-11-12-20(25)24(15-17)13-14-27-3/h4-10,17H,11-15H2,1-3H3,(H,23,26)
• InChIKey: UNWHKJHNBIVBQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-[2-(naphthalen-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[1-methyl-1-(1-naphthyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.392334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2481468
• LogD (pH = 7.4): 2.2481468
• Log P: 2.248147
• 摩尔折射率: 105.7237 cm^3
• 极化性: 42.313473 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.21
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5