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

• ChemBase编号: 791737
• 分子式: C23H32N2O2S
• 平均质量: 400.57738
• 单一同位素质量: 400.21844927
• SMILES: C(=O)(c1cscc1)N(CC1CCN(Cc2c(OC)cccc2)CC1)CC(C)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccsc1)CC(C)C
• InChI: InChI=1S/C23H32N2O2S/c1-18(2)14-25(23(26)21-10-13-28-17-21)15-19-8-11-24(12-9-19)16-20-6-4-5-7-22(20)27-3/h4-7,10,13,17-19H,8-9,11-12,14-16H2,1-3H3
• InChIKey: OQWQOHYRTVYAFV-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)thiophene-3-carboxamide
• IUPAC传统名: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)thiophene-3-carboxamide
• 别名: N-isobutyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5564877
• LogD (pH = 7.4): 3.3212388
• Log P: 4.350192
• 摩尔折射率: 117.1247 cm^3
• 极化性: 44.98551 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 4.22
• LOG S: -3.9
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6