1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine

• ChemBase编号: 448137
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(C1(N2CCCC2)CCCC1)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H31N5O/c1-21-11-8-20-17(21)16-22-12-14-23(15-13-22)18(25)19(6-2-3-7-19)24-9-4-5-10-24/h8,11H,2-7,9-10,12-16H2,1H3
• InChIKey: PYYVUCWYWRUTSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine
• IUPAC传统名: 1-[(1-methylimidazol-2-yl)methyl]-4-[1-(pyrrolidin-1-yl)cyclopentanecarbonyl]piperazine
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(1-pyrrolidin-1-ylcyclopentyl)carbonyl]piperazine

理论计算性质

JChem

• LogD (pH = 7.4): -0.65732336
• Log P: 1.047174
• 摩尔折射率: 99.5235 cm^3
• 极化性: 38.600014 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7728357

Provided by Chembridge

• Log P: 1.41
• LOG S: -2.92
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0