N-(2-methoxyethyl)-3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 568607
• 分子式: C21H34N2O3S
• 平均质量: 394.57126
• 单一同位素质量: 394.22901396
• SMILES: s1c(ccc1CN1CCC(CCC(=O)NCCOC)CC1)C1OCCCC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C21H34N2O3S/c1-25-15-11-22-21(24)8-5-17-9-12-23(13-10-17)16-18-6-7-20(27-18)19-4-2-3-14-26-19/h6-7,17,19H,2-5,8-16H2,1H3,(H,22,24)
• InChIKey: WXRCXUJDGOPTHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2-methoxyethyl)-3-(1-{[5-(oxan-2-yl)thiophen-2-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2-methoxyethyl)-3-(1-{[5-(tetrahydro-2H-pyran-2-yl)-2-thienyl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.768315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2857053
• LogD (pH = 7.4): 1.377898
• Log P: 2.821912
• 摩尔折射率: 109.9744 cm^3
• 极化性: 42.952564 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.97
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8