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

• ChemBase编号: 492244
• 分子式: C15H25N3O2S
• 平均质量: 311.4429
• 单一同位素质量: 311.16674806
• SMILES: n1c(scc1)CN(C(=O)CCC1CN(CCC1)C)CCO
• Canonical SMILES: OCCN(C(=O)CCC1CCCN(C1)C)Cc1nccs1
• InChI: InChI=1S/C15H25N3O2S/c1-17-7-2-3-13(11-17)4-5-15(20)18(8-9-19)12-14-16-6-10-21-14/h6,10,13,19H,2-5,7-9,11-12H2,1H3
• InChIKey: YSTZRTOSFIVTJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.573434
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8627303
• LogD (pH = 7.4): -1.3134754
• Log P: 0.38114384
• 摩尔折射率: 84.525 cm^3
• 极化性: 32.85036 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 1.5
• LOG S: -2.75
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7