1-{[(oxolan-2-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 497525
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: C(=O)(N(CC1OCCC1)C/C=C/c1ccccc1)CN1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(CC1CCCO1)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H31N3O3/c23-22(27)19-10-13-24(14-11-19)17-21(26)25(16-20-9-5-15-28-20)12-4-8-18-6-2-1-3-7-18/h1-4,6-8,19-20H,5,9-17H2,(H2,23,27)/b8-4+
• InChIKey: FHFICCJJZHEKPR-XBXARRHUSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(oxolan-2-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(oxolan-2-ylmethyl)[(2E)-3-phenylprop-2-en-1-yl]carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-oxo-2-[[(2E)-3-phenyl-2-propen-1-yl](tetrahydro-2-furanylmethyl)amino]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.219774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7192604
• LogD (pH = 7.4): 0.9403868
• Log P: 1.3277081
• 摩尔折射率: 111.0783 cm^3
• 极化性: 42.803215 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.89
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 8