1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine

• ChemBase编号: 817060
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: N1(C2CN(Cc3ncc[nH]3)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C20H29N5O/c1-26-19-6-4-17(5-7-19)24-11-13-25(14-12-24)18-3-2-10-23(15-18)16-20-21-8-9-22-20/h4-9,18H,2-3,10-16H2,1H3,(H,21,22)
• InChIKey: KMVQOMIAEHWUSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• IUPAC传统名: 1-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-4-(4-methoxyphenyl)piperazine
• 别名: 1-[1-(1H-imidazol-2-ylmethyl)-3-piperidinyl]-4-(4-methoxyphenyl)piperazine

理论计算性质

JChem

• Acid pKa: 12.618489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2894479
• LogD (pH = 7.4): 0.9230463
• Log P: 1.9341166
• 摩尔折射率: 105.1246 cm^3
• 极化性: 40.405945 Å^3
• 极化表面积: 47.63 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: 1
• Log P: 1.62
• LOG S: -2.1
• 极化表面积: 47.63 Å^2
• 可自由旋转的化学键: 4