1-[4-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 496540
• 分子式: C23H39N3O2S
• 平均质量: 421.63966
• 单一同位素质量: 421.2762985
• SMILES: c1(scc(c1)CN(CC1N(CCC1)CC)CC1CCN(CC1)CCOC)C(=O)C
• Canonical SMILES: COCCN1CCC(CC1)CN(CC1CCCN1CC)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C23H39N3O2S/c1-4-26-9-5-6-22(26)17-25(16-21-14-23(19(2)27)29-18-21)15-20-7-10-24(11-8-20)12-13-28-3/h14,18,20,22H,4-13,15-17H2,1-3H3
• InChIKey: VWHIXXOLSAVNCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[(1-ethylpyrrolidin-2-yl)methyl]({[1-(2-methoxyethyl)piperidin-4-yl]methyl})amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-{4-[([(1-ethyl-2-pyrrolidinyl)methyl]{[1-(2-methoxyethyl)-4-piperidinyl]methyl}amino)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.9126341
• LogD (pH = 7.4): -0.6161717
• Log P: 2.6666198
• 摩尔折射率: 123.1849 cm^3
• 极化性: 47.84814 Å^3
• 极化表面积: 36.02 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: 3.39
• LOG S: 0.34
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 9