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

• ChemBase编号: 630384
• 分子式: C14H23N3OS
• 平均质量: 281.41692
• 单一同位素质量: 281.15618337
• SMILES: n1c(scc1)CN(C(=O)CCC1N(C)CCCC1)C
• Canonical SMILES: CN1CCCCC1CCC(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C14H23N3OS/c1-16-9-4-3-5-12(16)6-7-14(18)17(2)11-13-15-8-10-19-13/h8,10,12H,3-7,9,11H2,1-2H3
• InChIKey: OLEUEIRQUWARRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.15498
• LogD (pH = 7.4): -0.7903044
• Log P: 1.2008017
• 摩尔折射率: 78.1029 cm^3
• 极化性: 30.371893 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -2.65
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5