N-tert-butyl-N'-methyl-N'-[1-(3-phenylpropyl)piperidin-3-yl]ethanediamide

• ChemBase编号: 575295
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: C(=O)(C(=O)NC(C)(C)C)N(C1CN(CCCc2ccccc2)CCC1)C
• Canonical SMILES: O=C(C(=O)N(C1CCCN(C1)CCCc1ccccc1)C)NC(C)(C)C
• InChI: InChI=1S/C21H33N3O2/c1-21(2,3)22-19(25)20(26)23(4)18-13-9-15-24(16-18)14-8-12-17-10-6-5-7-11-17/h5-7,10-11,18H,8-9,12-16H2,1-4H3,(H,22,25)
• InChIKey: BFTZDORHQNHAHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-N'-methyl-N'-[1-(3-phenylpropyl)piperidin-3-yl]ethanediamide
• IUPAC传统名: N-tert-butyl-N'-methyl-N'-[1-(3-phenylpropyl)piperidin-3-yl]ethanediamide
• 别名: N'-(tert-butyl)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]ethanediamide

理论计算性质

JChem

• Acid pKa: 13.226684
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0037989554
• LogD (pH = 7.4): 1.7695518
• Log P: 2.789263
• 摩尔折射率: 105.7776 cm^3
• 极化性: 41.09143 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.43
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7