N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)-N-(thiophen-2-ylmethyl)propanamide

• ChemBase编号: 547262
• 分子式: C16H26N2O2S
• 平均质量: 310.45484
• 单一同位素质量: 310.17149908
• SMILES: C(=O)(N(Cc1sccc1)CCO)CCC1N(C)CCCC1
• Canonical SMILES: OCCN(C(=O)CCC1CCCCN1C)Cc1cccs1
• InChI: InChI=1S/C16H26N2O2S/c1-17-9-3-2-5-14(17)7-8-16(20)18(10-11-19)13-15-6-4-12-21-15/h4,6,12,14,19H,2-3,5,7-11,13H2,1H3
• InChIKey: NPWSRRQFDYXOPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)-N-(thiophen-2-ylmethyl)propanamide
• 别名: N-(2-hydroxyethyl)-3-(1-methyl-2-piperidinyl)-N-(2-thienylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.573526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6639661
• LogD (pH = 7.4): -0.2994818
• Log P: 1.6916219
• 摩尔折射率: 86.7497 cm^3
• 极化性: 33.707146 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 1.89
• LOG S: -3.08
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7