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

• ChemBase编号: 538151
• 分子式: C25H36N2O3S
• 平均质量: 444.62994
• 单一同位素质量: 444.24466402
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)sc(cc1)COC
• Canonical SMILES: COCc1ccc(s1)C(=O)N(CC1CCN(CC1)Cc1ccccc1OC)CC(C)C
• InChI: InChI=1S/C25H36N2O3S/c1-19(2)15-27(25(28)24-10-9-22(31-24)18-29-3)16-20-11-13-26(14-12-20)17-21-7-5-6-8-23(21)30-4/h5-10,19-20H,11-18H2,1-4H3
• InChIKey: WFDLAEZMUSQFBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6971434
• LogD (pH = 7.4): 3.4618945
• Log P: 4.4908476
• 摩尔折射率: 128.26 cm^3
• 极化性: 49.36526 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.0
• LOG S: -3.71
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7