1-({[2-hydroxy-2-(naphthalen-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 620791
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: C(=O)(C1CCN(CC(=O)NCC(c2cc3c(cc2)cccc3)O)CC1)N
• Canonical SMILES: O=C(CN1CCC(CC1)C(=O)N)NCC(c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C20H25N3O3/c21-20(26)15-7-9-23(10-8-15)13-19(25)22-12-18(24)17-6-5-14-3-1-2-4-16(14)11-17/h1-6,11,15,18,24H,7-10,12-13H2,(H2,21,26)(H,22,25)
• InChIKey: DVWRYTWCYRGHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[2-hydroxy-2-(naphthalen-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[2-hydroxy-2-(naphthalen-2-yl)ethyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[2-hydroxy-2-(2-naphthyl)ethyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.040959
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.379904
• LogD (pH = 7.4): 0.17332122
• Log P: 0.4346692
• 摩尔折射率: 100.021 cm^3
• 极化性: 40.074657 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 1.22
• LOG S: -2.83
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 6