ethyl 4-(oxan-2-ylmethyl)-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate

• ChemBase编号: 322214
• 分子式: C23H29NO4
• 平均质量: 383.48066
• 单一同位素质量: 383.20965841
• SMILES: C(#Cc1ccccc1)C(=O)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)C#Cc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C23H29NO4/c1-2-27-22(26)23(18-20-10-6-7-17-28-20)13-15-24(16-14-23)21(25)12-11-19-8-4-3-5-9-19/h3-5,8-9,20H,2,6-7,10,13-18H2,1H3
• InChIKey: BTEOSNCZZHFBMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-(3-phenylprop-2-ynoyl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-phenyl-2-propynoyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.48559
• LogD (pH = 7.4): 3.48559
• Log P: 3.48559
• 摩尔折射率: 105.5576 cm^3
• 极化性: 41.738125 Å^3
• 极化表面积: 55.84 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -5.52
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 5