4-(methylamino)-N-(2-phenoxyphenyl)piperidine-1-carboxamide

• ChemBase编号: 747337
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(N1CCC(CC1)NC)Nc1c(Oc2ccccc2)cccc1
• Canonical SMILES: CNC1CCN(CC1)C(=O)Nc1ccccc1Oc1ccccc1
• InChI: InChI=1S/C19H23N3O2/c1-20-15-11-13-22(14-12-15)19(23)21-17-9-5-6-10-18(17)24-16-7-3-2-4-8-16/h2-10,15,20H,11-14H2,1H3,(H,21,23)
• InChIKey: LZFHQPJIRAXVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methylamino)-N-(2-phenoxyphenyl)piperidine-1-carboxamide
• IUPAC传统名: 4-(methylamino)-N-(2-phenoxyphenyl)piperidine-1-carboxamide
• 别名: 4-(methylamino)-N-(2-phenoxyphenyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.781852
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.76331514
• LogD (pH = 7.4): -0.3215484
• Log P: 2.3108895
• 摩尔折射率: 95.7883 cm^3
• 极化性: 36.67915 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.9
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4