N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}acetamide

• ChemBase编号: 791359
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(N1CCC(NC(=O)C)CC1)c1cc(CC2CCNCC2)ccc1
• Canonical SMILES: CC(=O)NC1CCN(CC1)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C20H29N3O2/c1-15(24)22-19-7-11-23(12-8-19)20(25)18-4-2-3-17(14-18)13-16-5-9-21-10-6-16/h2-4,14,16,19,21H,5-13H2,1H3,(H,22,24)
• InChIKey: ZDBWLSXYWQDFFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}acetamide
• IUPAC传统名: N-{1-[3-(piperidin-4-ylmethyl)benzoyl]piperidin-4-yl}acetamide
• 别名: N-{1-[3-(4-piperidinylmethyl)benzoyl]-4-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.544674
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3806703
• LogD (pH = 7.4): -1.92376
• Log P: 0.85089624
• 摩尔折射率: 99.7774 cm^3
• 极化性: 38.29843 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: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.01
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4