1-[4-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 597978
• 分子式: C24H30N2O4S
• 平均质量: 442.571
• 单一同位素质量: 442.19262845
• SMILES: c1(C(=O)N2CCCC2)c(cc(cc1)OC)OC1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1csc(c1)C(=O)C)C(=O)N1CCCC1
• InChI: InChI=1S/C24H30N2O4S/c1-17(27)23-13-18(16-31-23)15-25-11-7-19(8-12-25)30-22-14-20(29-2)5-6-21(22)24(28)26-9-3-4-10-26/h5-6,13-14,16,19H,3-4,7-12,15H2,1-2H3
• InChIKey: GWVWGKLWHQUVFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[5-methoxy-2-(pyrrolidine-1-carbonyl)phenoxy]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[5-methoxy-2-(1-pyrrolidinylcarbonyl)phenoxy]-1-piperidinyl}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): 1.2446607
• LogD (pH = 7.4): 2.4818199
• Log P: 2.5835013
• 摩尔折射率: 122.7536 cm^3
• 极化性: 46.851063 Å^3
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.67
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6