[2-({4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 573565
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C21H27N3O2S/c25-15-17-5-2-1-4-16(17)14-23-10-12-24(13-11-23)21(26)20-8-7-19(27-20)18-6-3-9-22-18/h1-2,4-5,7-8,18,22,25H,3,6,9-15H2
• InChIKey: FQOWYEFMLIEEMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: {2-[(4-{[5-(2-pyrrolidinyl)-2-thienyl]carbonyl}-1-piperazinyl)methyl]phenyl}methanol

理论计算性质

JChem

• Acid pKa: 14.946133
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7698888
• LogD (pH = 7.4): 0.09934134
• Log P: 2.1447153
• 摩尔折射率: 109.5416 cm^3
• 极化性: 42.04358 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.32
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5