1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperazine

• ChemBase编号: 378398
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c1(sc(cc1)C1NCCC1)C(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H25N5OS/c1-21-8-7-20-17(21)13-22-9-11-23(12-10-22)18(24)16-5-4-15(25-16)14-3-2-6-19-14/h4-5,7-8,14,19H,2-3,6,9-13H2,1H3
• InChIKey: YRYPFFYWBXTLES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6468427
• LogD (pH = 7.4): -0.9491795
• Log P: 1.0904377
• 摩尔折射率: 99.9042 cm^3
• 极化性: 38.177597 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.47
• LOG S: -2.22
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 4