1-(carbamoylmethyl)-N-(3-hydroxyadamantan-1-yl)piperidine-3-carboxamide

• ChemBase编号: 664853
• 分子式: C18H29N3O3
• 平均质量: 335.44116
• 单一同位素质量: 335.2208918
• SMILES: C12(NC(=O)C3CN(CC(=O)N)CCC3)CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C18H29N3O3/c19-15(22)10-21-3-1-2-14(9-21)16(23)20-17-5-12-4-13(6-17)8-18(24,7-12)11-17/h12-14,24H,1-11H2,(H2,19,22)(H,20,23)
• InChIKey: JPHOORKAOSSPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-(3-hydroxyadamantan-1-yl)piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-(3-hydroxyadamantan-1-yl)piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(3-hydroxy-1-adamantyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626208
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.6934566
• LogD (pH = 7.4): -1.0952893
• Log P: -0.7896331
• 摩尔折射率: 90.097 cm^3
• 极化性: 35.558018 Å^3
• 极化表面积: 95.66 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: 4
• 质子供体: 3
• Log P: 0.56
• LOG S: -2.12
• 极化表面积: 95.66 Å^2
• 可自由旋转的化学键: 4