1-[1-(carbamoylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 356534
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H32N4O2/c22-20(26)16-24-13-9-19(10-14-24)25-12-4-7-18(15-25)21(27)23-11-8-17-5-2-1-3-6-17/h1-3,5-6,18-19H,4,7-16H2,(H2,22,26)(H,23,27)
• InChIKey: SBJUBYHGGHNBDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(carbamoylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(carbamoylmethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(2-amino-2-oxoethyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.854539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2936618
• LogD (pH = 7.4): -2.1500108
• Log P: 0.5469022
• 摩尔折射率: 107.6604 cm^3
• 极化性: 41.96366 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.81
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 7