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

• ChemBase编号: 821340
• 分子式: C24H32N2O4S
• 平均质量: 444.58688
• 单一同位素质量: 444.20827851
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CCOC)cc(sc1)C(=O)C
• Canonical SMILES: COCCN(C(=O)c1csc(c1)C(=O)C)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H32N2O4S/c1-18(27)23-14-21(17-31-23)24(28)26(12-13-29-2)15-19-8-10-25(11-9-19)16-20-6-4-5-7-22(20)30-3/h4-7,14,17,19H,8-13,15-16H2,1-3H3
• InChIKey: LDAJHISYAOOEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)thiophene-3-carboxamide
• IUPAC传统名: 5-acetyl-N-(2-methoxyethyl)-N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)thiophene-3-carboxamide
• 别名: 5-acetyl-N-{[1-(2-methoxybenzyl)-4-piperidinyl]methyl}-N-(2-methoxyethyl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.763478
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.044703934
• LogD (pH = 7.4): 1.7200471
• Log P: 2.7490003
• 摩尔折射率: 124.6109 cm^3
• 极化性: 47.60145 Å^3
• 极化表面积: 59.08 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: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.74
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 8