3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 526584
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c20-18(24)22-10-4-7-16(14-22)17(23)21-11-8-19(25,9-12-21)13-15-5-2-1-3-6-15/h1-3,5-6,16,25H,4,7-14H2,(H2,20,24)
• InChIKey: CELNSUHIRCANJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: 3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)piperidine-1-carboxamide
• 别名: 3-[(4-benzyl-4-hydroxy-1-piperidinyl)carbonyl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.548278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.20790786
• LogD (pH = 7.4): 0.20790848
• Log P: 0.20790853
• 摩尔折射率: 95.761 cm^3
• 极化性: 36.919586 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.21
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 3