N-benzyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide

• ChemBase编号: 580237
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: N1(C(=O)NCc2ccccc2)CC(N(Cc2ccncc2)CC)CCC1
• Canonical SMILES: CCN(C1CCCN(C1)C(=O)NCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C21H28N4O/c1-2-24(16-19-10-12-22-13-11-19)20-9-6-14-25(17-20)21(26)23-15-18-7-4-3-5-8-18/h3-5,7-8,10-13,20H,2,6,9,14-17H2,1H3,(H,23,26)
• InChIKey: REJARPBNRNYOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-3-[ethyl(pyridin-4-ylmethyl)amino]piperidine-1-carboxamide
• 别名: N-benzyl-3-[ethyl(4-pyridinylmethyl)amino]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.180382
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.50672096
• LogD (pH = 7.4): 1.2432506
• Log P: 2.3794851
• 摩尔折射率: 104.8799 cm^3
• 极化性: 40.585358 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -3.72
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5