({4-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine

• ChemBase编号: 534822
• 分子式: C21H29N3OS
• 平均质量: 371.53946
• 单一同位素质量: 371.20313356
• SMILES: c1(C(=O)N2C(c3ccc(CN(C)C)cc3)CCCC2)c(nc(s1)CC)C
• Canonical SMILES: CCc1nc(c(s1)C(=O)N1CCCCC1c1ccc(cc1)CN(C)C)C
• InChI: InChI=1S/C21H29N3OS/c1-5-19-22-15(2)20(26-19)21(25)24-13-7-6-8-18(24)17-11-9-16(10-12-17)14-23(3)4/h9-12,18H,5-8,13-14H2,1-4H3
• InChIKey: YPHJEGWIJPTTQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• IUPAC传统名: ({4-[1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)piperidin-2-yl]phenyl}methyl)dimethylamine
• 别名: (4-{1-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-piperidinyl}benzyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43642917
• LogD (pH = 7.4): 2.0667558
• Log P: 3.5934443
• 摩尔折射率: 108.5489 cm^3
• 极化性: 41.427406 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: 2.64
• LOG S: -4.16
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5