2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase编号: 440475
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1n(cc(n1)CN1CCN(CC(=O)N2CCCC2)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC1)CN1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H26N6O/c26-19(24-8-4-5-9-24)16-23-12-10-22(11-13-23)14-17-15-25(21-20-17)18-6-2-1-3-7-18/h1-3,6-7,15H,4-5,8-14,16H2
• InChIKey: TYTMJZISAYRKFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• 别名: 1-(2-oxo-2-pyrrolidin-1-ylethyl)-4-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.12036156
• LogD (pH = 7.4): 0.99884737
• Log P: 1.072367
• 摩尔折射率: 102.0885 cm^3
• 极化性: 39.584995 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -2.58
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 5