1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one

• ChemBase编号: 553949
• 分子式: C19H33N5O
• 平均质量: 347.49822
• 单一同位素质量: 347.2685107
• SMILES: c1(n(ccn1)C)CN1CCN(C(=O)CC2CCN(CC2)C(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1nccn1C)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C19H33N5O/c1-16(2)23-7-4-17(5-8-23)14-19(25)24-12-10-22(11-13-24)15-18-20-6-9-21(18)3/h6,9,16-17H,4-5,7-8,10-15H2,1-3H3
• InChIKey: OURPYQZKABEDSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-2-[1-(propan-2-yl)piperidin-4-yl]ethan-1-one
• IUPAC传统名: 2-(1-isopropylpiperidin-4-yl)-1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-[(1-isopropyl-4-piperidinyl)acetyl]-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.3311949
• LogD (pH = 7.4): -1.3304414
• Log P: 0.61563927
• 摩尔折射率: 101.5693 cm^3
• 极化性: 39.32826 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.02
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 5