3-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 717707
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: C(#C)c1ccc(CN2CCC(CCC(=O)NCCOC)CC2)cc1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(cc1)C#C
• InChI: InChI=1S/C20H28N2O2/c1-3-17-4-6-19(7-5-17)16-22-13-10-18(11-14-22)8-9-20(23)21-12-15-24-2/h1,4-7,18H,8-16H2,2H3,(H,21,23)
• InChIKey: FUSXSWWTYUTMIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(4-ethynylphenyl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-[1-(4-ethynylbenzyl)-4-piperidinyl]-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.869338
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1225425
• LogD (pH = 7.4): 0.40160412
• Log P: 2.1415167
• 摩尔折射率: 95.0934 cm^3
• 极化性: 37.701847 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.11
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 8