1-(carbamoylmethyl)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 694617
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(NC(c1cc2c(cc(cc2)OC)cc1)C)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C(NC(=O)C1CCN(CC1)CC(=O)N)C
• InChI: InChI=1S/C21H27N3O3/c1-14(16-3-4-18-12-19(27-2)6-5-17(18)11-16)23-21(26)15-7-9-24(10-8-15)13-20(22)25/h3-6,11-12,14-15H,7-10,13H2,1-2H3,(H2,22,25)(H,23,26)
• InChIKey: ZHEKIEWHMAJDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[1-(6-methoxynaphthalen-2-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[1-(6-methoxy-2-naphthyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.367573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51199794
• LogD (pH = 7.4): 1.0524235
• Log P: 1.3239079
• 摩尔折射率: 104.9405 cm^3
• 极化性: 41.97629 Å^3
• 极化表面积: 84.66 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: 2
• Log P: 1.52
• LOG S: -3.19
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 6