N-ethyl-N-(2-methylprop-2-en-1-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide

• ChemBase编号: 758319
• 分子式: C26H41N3O
• 平均质量: 411.62324
• 单一同位素质量: 411.32496295
• SMILES: C(=O)(N(CC(=C)C)CC)C1CCN(C2CCN(CC2)CCCc2ccccc2)CC1
• Canonical SMILES: CCN(C(=O)C1CCN(CC1)C1CCN(CC1)CCCc1ccccc1)CC(=C)C
• InChI: InChI=1S/C26H41N3O/c1-4-28(21-22(2)3)26(30)24-12-19-29(20-13-24)25-14-17-27(18-15-25)16-8-11-23-9-6-5-7-10-23/h5-7,9-10,24-25H,2,4,8,11-21H2,1,3H3
• InChIKey: NASWBBPKMNRSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• IUPAC传统名: N-ethyl-N-(2-methylprop-2-en-1-yl)-1-[1-(3-phenylpropyl)piperidin-4-yl]piperidine-4-carboxamide
• 别名: N-ethyl-N-(2-methyl-2-propen-1-yl)-1'-(3-phenylpropyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.746043
• LogD (pH = 7.4): 0.8049632
• Log P: 3.7196178
• 摩尔折射率: 127.5986 cm^3
• 极化性: 49.692085 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.53
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 8