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

• ChemBase编号: 729360
• 分子式: C23H37N3O3S
• 平均质量: 435.62318
• 单一同位素质量: 435.25556306
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)c1ccc(s1)C(=O)C)CC1CCCN1CC
• InChI: InChI=1S/C23H37N3O3S/c1-4-25-11-5-6-20(25)17-26(23(28)22-8-7-21(30-22)18(2)27)16-19-9-12-24(13-10-19)14-15-29-3/h7-8,19-20H,4-6,9-17H2,1-3H3
• InChIKey: ZMZGRCWMEUVEKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6864605
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.8061187
• LogD (pH = 7.4): 0.4333122
• Log P: 2.155655
• 摩尔折射率: 123.2981 cm^3
• 极化性: 47.34339 Å^3
• 极化表面积: 53.09 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: 2.43
• LOG S: -0.51
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8