1-(1-benzylpiperidin-4-yl)-N-ethyl-N-methylpiperidine-3-carboxamide

• ChemBase编号: 329375
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C1(C(=O)N(CC)C)CN(C2CCN(CC2)Cc2ccccc2)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccc1)C
• InChI: InChI=1S/C21H33N3O/c1-3-22(2)21(25)19-10-7-13-24(17-19)20-11-14-23(15-12-20)16-18-8-5-4-6-9-18/h4-6,8-9,19-20H,3,7,10-17H2,1-2H3
• InChIKey: MFXGAUGCXVGWQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-benzylpiperidin-4-yl)-N-ethyl-N-methylpiperidine-3-carboxamide
• IUPAC传统名: 1-(1-benzylpiperidin-4-yl)-N-ethyl-N-methylpiperidine-3-carboxamide
• 别名: 1'-benzyl-N-ethyl-N-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): -3.0304554
• LogD (pH = 7.4): -0.7813294
• Log P: 2.1676843
• 摩尔折射率: 104.6439 cm^3
• 极化性: 40.775555 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: 2.65
• LOG S: -2.23
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4