1-cyclobutanecarbonyl-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide

• ChemBase编号: 601005
• 分子式: C22H32N2O3
• 平均质量: 372.50108
• 单一同位素质量: 372.24129289
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)N(CCCOc2c(C)cccc2)C)CC1
• Canonical SMILES: O=C(N(CCCOc1ccccc1C)C)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C22H32N2O3/c1-17-7-3-4-10-20(17)27-16-6-13-23(2)21(25)19-11-14-24(15-12-19)22(26)18-8-5-9-18/h3-4,7,10,18-19H,5-6,8-9,11-16H2,1-2H3
• InChIKey: FOKMBOXNPUYRAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-methyl-N-[3-(2-methylphenoxy)propyl]piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-methyl-N-[3-(2-methylphenoxy)propyl]-4-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5723786
• LogD (pH = 7.4): 2.5723796
• Log P: 2.5723796
• 摩尔折射率: 106.7158 cm^3
• 极化性: 41.353596 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7