N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 859667
• 分子式: C23H33N3O2S
• 平均质量: 415.59202
• 单一同位素质量: 415.22934831
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)c(ncs1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1scnc1C)CC(C)C
• InChI: InChI=1S/C23H33N3O2S/c1-17(2)13-26(23(27)22-18(3)24-16-29-22)14-19-9-11-25(12-10-19)15-20-7-5-6-8-21(20)28-4/h5-8,16-17,19H,9-15H2,1-4H3
• InChIKey: GVHVTNCAWCQUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-4-methyl-N-(2-methylpropyl)-1,3-thiazole-5-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6986342
• LogD (pH = 7.4): 2.4633992
• Log P: 3.4923525
• 摩尔折射率: 119.6029 cm^3
• 极化性: 45.87448 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.67
• LOG S: -3.29
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6