N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide

• ChemBase编号: 457808
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: c1(nc(cs1)CNC(=O)CCC1N(C)CCCC1)N(C)C
• Canonical SMILES: O=C(NCc1csc(n1)N(C)C)CCC1CCCCN1C
• InChI: InChI=1S/C15H26N4OS/c1-18(2)15-17-12(11-21-15)10-16-14(20)8-7-13-6-4-5-9-19(13)3/h11,13H,4-10H2,1-3H3,(H,16,20)
• InChIKey: WJVJCCDCAJUUGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(1-methylpiperidin-2-yl)propanamide
• 别名: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-3-(1-methyl-2-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.47164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.610391
• LogD (pH = 7.4): -0.33282095
• Log P: 1.777725
• 摩尔折射率: 87.2589 cm^3
• 极化性: 33.348022 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.82
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6