N'-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide

• ChemBase编号: 851851
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: C(=O)(C(=O)N)NCC1CN(Cc2cc(C=C)ccc2)CCC1
• Canonical SMILES: C=Cc1cccc(c1)CN1CCCC(C1)CNC(=O)C(=O)N
• InChI: InChI=1S/C17H23N3O2/c1-2-13-5-3-6-14(9-13)11-20-8-4-7-15(12-20)10-19-17(22)16(18)21/h2-3,5-6,9,15H,1,4,7-8,10-12H2,(H2,18,21)(H,19,22)
• InChIKey: FKJSPDVQAIITNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({1-[(3-ethenylphenyl)methyl]piperidin-3-yl}methyl)ethanediamide
• 别名: N-{[1-(3-vinylbenzyl)piperidin-3-yl]methyl}ethanediamide

理论计算性质

JChem

• Acid pKa: 13.334791
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8422148
• LogD (pH = 7.4): -0.22897069
• Log P: 1.3361781
• 摩尔折射率: 87.4489 cm^3
• 极化性: 33.626595 Å^3
• 极化表面积: 75.43 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: 2
• Log P: 1.11
• LOG S: -2.35
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6