1-(2-methoxyacetyl)-N-[(1-phenylcyclohexyl)methyl]piperidine-4-carboxamide

• ChemBase编号: 393229
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)COC)CCC(C(=O)NCC2(c3ccccc3)CCCCC2)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C22H32N2O3/c1-27-16-20(25)24-14-10-18(11-15-24)21(26)23-17-22(12-6-3-7-13-22)19-8-4-2-5-9-19/h2,4-5,8-9,18H,3,6-7,10-17H2,1H3,(H,23,26)
• InChIKey: YRJMPWYSRRGEIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-[(1-phenylcyclohexyl)methyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-[(1-phenylcyclohexyl)methyl]piperidine-4-carboxamide
• 别名: 1-(methoxyacetyl)-N-[(1-phenylcyclohexyl)methyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.88459
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.358874
• LogD (pH = 7.4): 2.3588746
• Log P: 2.3588746
• 摩尔折射率: 106.0516 cm^3
• 极化性: 41.44291 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: 2.94
• LOG S: -4.43
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6