1-(oxolane-2-carbonyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylpiperidine-4-carboxamide

• ChemBase编号: 774150
• 分子式: C23H30N2O3
• 平均质量: 382.4959
• 单一同位素质量: 382.22564283
• SMILES: C(=O)(N1CCC(C(=O)N(CC#Cc2ccccc2)CCC)CC1)C1OCCC1
• Canonical SMILES: CCCN(C(=O)C1CCN(CC1)C(=O)C1CCCO1)CC#Cc1ccccc1
• InChI: InChI=1S/C23H30N2O3/c1-2-14-24(15-6-10-19-8-4-3-5-9-19)22(26)20-12-16-25(17-13-20)23(27)21-11-7-18-28-21/h3-5,8-9,20-21H,2,7,11-18H2,1H3
• InChIKey: SDUFOFXVUGVBNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxolane-2-carbonyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylpiperidine-4-carboxamide
• IUPAC传统名: 1-(oxolane-2-carbonyl)-N-(3-phenylprop-2-yn-1-yl)-N-propylpiperidine-4-carboxamide
• 别名: N-(3-phenylprop-2-yn-1-yl)-N-propyl-1-(tetrahydrofuran-2-ylcarbonyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 19.953081
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6518633
• LogD (pH = 7.4): 2.6518636
• Log P: 2.6518636
• 摩尔折射率: 107.5136 cm^3
• 极化性: 42.179882 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7