4-[2-(adamantan-1-yl)acetamido]-N-ethylpiperidine-1-carboxamide

• ChemBase编号: 732495
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: C(=O)(N1CCC(NC(=O)CC23CC4CC(C3)CC(C2)C4)CC1)NCC
• Canonical SMILES: CCNC(=O)N1CCC(CC1)NC(=O)CC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H33N3O2/c1-2-21-19(25)23-5-3-17(4-6-23)22-18(24)13-20-10-14-7-15(11-20)9-16(8-14)12-20/h14-17H,2-13H2,1H3,(H,21,25)(H,22,24)
• InChIKey: HDUMKPLZTNWDHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(adamantan-1-yl)acetamido]-N-ethylpiperidine-1-carboxamide
• IUPAC传统名: 4-[2-(adamantan-1-yl)acetamido]-N-ethylpiperidine-1-carboxamide
• 别名: 4-[(1-adamantylacetyl)amino]-N-ethylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.074539
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2297817
• LogD (pH = 7.4): 1.2297829
• Log P: 1.2297829
• 摩尔折射率: 97.7007 cm^3
• 极化性: 38.20906 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.53
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4