N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase编号: 831612
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: N1(Cc2ccccc2)CC(CC1)CCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCC1CCN(C1)Cc1ccccc1
• InChI: InChI=1S/C21H32N4O2/c22-20(26)16-24-12-8-19(9-13-24)21(27)23-10-6-18-7-11-25(15-18)14-17-4-2-1-3-5-17/h1-5,18-19H,6-16H2,(H2,22,26)(H,23,27)
• InChIKey: KQGVJOKNOJTTRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC传统名: N-[2-(1-benzylpyrrolidin-3-yl)ethyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(1-benzyl-3-pyrrolidinyl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.685884
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.6634736
• LogD (pH = 7.4): -1.8307878
• Log P: 0.5629343
• 摩尔折射率: 107.8774 cm^3
• 极化性: 41.96166 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.51
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8