2-[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]acetamide

• ChemBase编号: 842886
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N1CCC(CC1)(Cc1ccccc1)O
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N1CCC(CC1)(O)Cc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c21-18(24)15-22-10-4-7-17(14-22)19(25)23-11-8-20(26,9-12-23)13-16-5-2-1-3-6-16/h1-3,5-6,17,26H,4,7-15H2,(H2,21,24)
• InChIKey: NRKPRYSJGAZHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[3-(4-benzyl-4-hydroxypiperidine-1-carbonyl)piperidin-1-yl]acetamide
• 别名: 2-{3-[(4-benzyl-4-hydroxy-1-piperidinyl)carbonyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.570695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0206776
• LogD (pH = 7.4): -0.3771641
• Log P: -0.014399588
• 摩尔折射率: 100.7199 cm^3
• 极化性: 39.14259 Å^3
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.59
• 极化表面积: 86.87 Å^2
• 可自由旋转的化学键: 5