N-[(4-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 330866
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: C(=O)(N1CCC(C(=O)NCc2ccc(cc2)OC)CC1)C1(OCCCC1)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)C1(C)CCCCO1
• InChI: InChI=1S/C21H30N2O4/c1-21(11-3-4-14-27-21)20(25)23-12-9-17(10-13-23)19(24)22-15-16-5-7-18(26-2)8-6-16/h5-8,17H,3-4,9-15H2,1-2H3,(H,22,24)
• InChIKey: KQNMYLVHDXTGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)methyl]-1-(2-methyloxane-2-carbonyl)piperidine-4-carboxamide
• 别名: N-(4-methoxybenzyl)-1-[(2-methyltetrahydro-2H-pyran-2-yl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.400438
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7946764
• LogD (pH = 7.4): 1.7946765
• Log P: 1.7946765
• 摩尔折射率: 103.4899 cm^3
• 极化性: 40.28797 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -4.0
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4