4-{4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine-1-carbonyl}morpholine

• ChemBase编号: 494734
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: C(=O)(N1CCN(C(=O)c2sc(cc2)C2NCCC2)CC1)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)N1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C18H26N4O3S/c23-17(16-4-3-15(26-16)14-2-1-5-19-14)20-6-8-21(9-7-20)18(24)22-10-12-25-13-11-22/h3-4,14,19H,1-2,5-13H2
• InChIKey: ZBHVSALIKYRAJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8535008
• LogD (pH = 7.4): -1.7108829
• Log P: 0.30979246
• 摩尔折射率: 99.9289 cm^3
• 极化性: 38.22095 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.98
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 2