N-[(1-methylpiperidin-4-yl)methyl]-N-(2-phenylethyl)-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 506788
• 分子式: C22H31N3OS
• 平均质量: 385.56604
• 单一同位素质量: 385.21878363
• SMILES: c1(nc(sc1)C(C)C)C(=O)N(CC1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)CN(C(=O)c1csc(n1)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H31N3OS/c1-17(2)21-23-20(16-27-21)22(26)25(14-11-18-7-5-4-6-8-18)15-19-9-12-24(3)13-10-19/h4-8,16-17,19H,9-15H2,1-3H3
• InChIKey: TVWIUEPWYMCCQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0061827
• LogD (pH = 7.4): 2.620732
• Log P: 4.1830096
• 摩尔折射率: 113.045 cm^3
• 极化性: 43.35691 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: 3.37
• LOG S: -3.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6