N-[3-(1H-imidazol-5-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide

• ChemBase编号: 511647
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N1CCN(CC1)C1CCOCC1)Nc1cc(c2[nH]cnc2)ccc1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCOCC1)Nc1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C19H25N5O2/c25-19(22-16-3-1-2-15(12-16)18-13-20-14-21-18)24-8-6-23(7-9-24)17-4-10-26-11-5-17/h1-3,12-14,17H,4-11H2,(H,20,21)(H,22,25)
• InChIKey: WTQVFWODRNPQGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(1H-imidazol-5-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[3-(3H-imidazol-4-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
• 别名: N-[3-(1H-imidazol-5-yl)phenyl]-4-(tetrahydro-2H-pyran-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.226787
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1978524
• LogD (pH = 7.4): -0.009286671
• Log P: 0.5818249
• 摩尔折射率: 101.8852 cm^3
• 极化性: 39.58979 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.97
• LOG S: -4.33
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3