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

• ChemBase编号: 707174
• 分子式: C23H31NO3
• 平均质量: 369.49714
• 单一同位素质量: 369.23039386
• SMILES: C1(C(=O)OCC)(CC2OCCCC2)CCN(CC1)CC#Cc1ccccc1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)CC#Cc1ccccc1)CC1CCCCO1
• InChI: InChI=1S/C23H31NO3/c1-2-26-22(25)23(19-21-12-6-7-18-27-21)13-16-24(17-14-23)15-8-11-20-9-4-3-5-10-20/h3-5,9-10,21H,2,6-7,12-19H2,1H3
• InChIKey: PBCREQZWVJRRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(oxan-2-ylmethyl)-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 4-(oxan-2-ylmethyl)-1-(3-phenylprop-2-yn-1-yl)piperidine-4-carboxylate
• 别名: ethyl 1-(3-phenyl-2-propyn-1-yl)-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): 2.4286313
• LogD (pH = 7.4): 3.8880296
• Log P: 4.0814633
• 摩尔折射率: 105.7263 cm^3
• 极化性: 42.056473 Å^3
• 极化表面积: 38.77 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: 0
• Log P: 3.57
• LOG S: -4.2
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 6