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

• ChemBase编号: 578012
• 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)CCC1N(C)CCCC1)CCO
• Canonical SMILES: OCCN(C(=O)CCC1CCCCN1C)Cc1nccs1
• InChI: InChI=1S/C15H25N3O2S/c1-17-8-3-2-4-13(17)5-6-15(20)18(9-10-19)12-14-16-7-11-21-14/h7,11,13,19H,2-6,8-10,12H2,1H3
• InChIKey: UPVBRQWPTPIGAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• IUPAC传统名: N-(2-hydroxyethyl)-3-(1-methylpiperidin-2-yl)-N-(1,3-thiazol-2-ylmethyl)propanamide
• 别名: N-(2-hydroxyethyl)-3-(1-methyl-2-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): -2.8450818
• LogD (pH = 7.4): -1.4804064
• Log P: 0.51069975
• 摩尔折射率: 84.3952 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: 1.62
• LOG S: -2.85
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 7