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

• ChemBase编号: 464921
• 分子式: C24H34N2O2S
• 平均质量: 414.60396
• 单一同位素质量: 414.23409934
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)sc(cc1)C
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ccc(s1)C)CC(C)C
• InChI: InChI=1S/C24H34N2O2S/c1-18(2)15-26(24(27)23-10-9-19(3)29-23)16-20-11-13-25(14-12-20)17-21-7-5-6-8-22(21)28-4/h5-10,18,20H,11-17H2,1-4H3
• InChIKey: BJWBQDBPQXDDEF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.334788
• LogD (pH = 7.4): 4.0995393
• Log P: 5.1284924
• 摩尔折射率: 121.9651 cm^3
• 极化性: 46.7528 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.72
• LOG S: -4.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6