2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase编号: 429069
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: c1(CC(=O)N(C2CN(CCCc3ccccc3)CCC2)C)sc(nc1C)C
• Canonical SMILES: O=C(N(C1CCCN(C1)CCCc1ccccc1)C)Cc1sc(nc1C)C
• InChI: InChI=1S/C22H31N3OS/c1-17-21(27-18(2)23-17)15-22(26)24(3)20-12-8-14-25(16-20)13-7-11-19-9-5-4-6-10-19/h4-6,9-10,20H,7-8,11-16H2,1-3H3
• InChIKey: YGGSGNMPVNJCCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• 别名: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methyl-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.14119066
• LogD (pH = 7.4): 1.8132378
• Log P: 3.2389827
• 摩尔折射率: 112.2048 cm^3
• 极化性: 43.399643 Å^3
• 极化表面积: 36.44 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: 0
• Log P: 3.85
• LOG S: -3.99
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7