2-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 575763
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: c1(C(=O)N(CCc2ccccc2)C2CCN(CC2)C)sc(nc1)C
• Canonical SMILES: CN1CCC(CC1)N(C(=O)c1cnc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C19H25N3OS/c1-15-20-14-18(24-15)19(23)22(17-9-11-21(2)12-10-17)13-8-16-6-4-3-5-7-16/h3-7,14,17H,8-13H2,1-2H3
• InChIKey: FRZDUCGQTLTKAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-(1-methylpiperidin-4-yl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide
• 别名: 2-methyl-N-(1-methyl-4-piperidinyl)-N-(2-phenylethyl)-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5330414
• LogD (pH = 7.4): 1.2356833
• Log P: 2.2254755
• 摩尔折射率: 99.1817 cm^3
• 极化性: 37.835983 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: 2.11
• LOG S: -3.51
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 5