N-benzyl-N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 666598
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C(=O)(C1CN(C2CCN(CC2)C)CCC1)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)C)Cc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-3-23(16-18-8-5-4-6-9-18)21(25)19-10-7-13-24(17-19)20-11-14-22(2)15-12-20/h4-6,8-9,19-20H,3,7,10-17H2,1-2H3
• InChIKey: ZQIJEFBSKBFRKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-benzyl-N-ethyl-1-(1-methylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-benzyl-N-ethyl-1'-methyl-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.9780424
• LogD (pH = 7.4): -0.75525874
• Log P: 2.1676843
• 摩尔折射率: 104.6439 cm^3
• 极化性: 40.775486 Å^3
• 极化表面积: 26.79 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: 3
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.5
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4