N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide

• ChemBase编号: 835810
• 分子式: C23H38N4O2S
• 平均质量: 434.63842
• 单一同位素质量: 434.27154748
• SMILES: N(C(=O)CSc1ccncc1)(CC1N(CCC1)CC)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(C(=O)CSc1ccncc1)CC1CCCN1CC
• InChI: InChI=1S/C23H38N4O2S/c1-3-26-12-4-5-21(26)18-27(23(28)19-30-22-6-10-24-11-7-22)17-20-8-13-25(14-9-20)15-16-29-2/h6-7,10-11,20-21H,3-5,8-9,12-19H2,1-2H3
• InChIKey: UHPIRAGUTBXUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• IUPAC传统名: N-[(1-ethylpyrrolidin-2-yl)methyl]-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}-2-(pyridin-4-ylsulfanyl)acetamide
• 别名: N-[(1-ethyl-2-pyrrolidinyl)methyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-2-(4-pyridinylthio)acetamide

理论计算性质

JChem

• Acid pKa: 18.82969
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -4.5499964
• LogD (pH = 7.4): -1.0237193
• Log P: 1.4722978
• 摩尔折射率: 125.7993 cm^3
• 极化性: 49.120705 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -0.69
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 9