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

• ChemBase编号: 838866
• 分子式: C23H33N3O2S2
• 平均质量: 447.65702
• 单一同位素质量: 447.20141931
• SMILES: c1(nc(sc1)SC)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1csc(n1)SC)CC(C)C
• InChI: InChI=1S/C23H33N3O2S2/c1-17(2)13-26(22(27)20-16-30-23(24-20)29-4)14-18-9-11-25(12-10-18)15-19-7-5-6-8-21(19)28-3/h5-8,16-18H,9-15H2,1-4H3
• InChIKey: YUHHGIVGWXCROS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.133156
• LogD (pH = 7.4): 3.8979073
• Log P: 4.9268603
• 摩尔折射率: 127.0875 cm^3
• 极化性: 49.03062 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.33
• LOG S: -3.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6