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

• ChemBase编号: 485746
• 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)CCC)CC1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C19H33N5O/c1-3-7-22-8-4-17(5-9-22)15-19(25)24-13-11-23(12-14-24)16-18-20-6-10-21(18)2/h6,10,17H,3-5,7-9,11-16H2,1-2H3
• InChIKey: RFZUBVYFECDSDB-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-propylpiperidin-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-2-(1-propylpiperidin-4-yl)ethanone
• 别名: 1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-[(1-propyl-4-piperidinyl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.2310789
• LogD (pH = 7.4): -1.2423526
• Log P: 0.72158664
• 摩尔折射率: 101.6745 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.17
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6