2-(3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}phenyl)ethan-1-amine

• ChemBase编号: 661206
• 分子式: C18H23ClN4
• 平均质量: 330.85502
• 单一同位素质量: 330.16112444
• SMILES: N1(c2ncc(cc2)Cl)CCN(Cc2cc(ccc2)CCN)CC1
• Canonical SMILES: NCCc1cccc(c1)CN1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C18H23ClN4/c19-17-4-5-18(21-13-17)23-10-8-22(9-11-23)14-16-3-1-2-15(12-16)6-7-20/h1-5,12-13H,6-11,14,20H2
• InChIKey: IEXXBUMSYWKEBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}phenyl)ethan-1-amine
• IUPAC传统名: 2-(3-{[4-(5-chloropyridin-2-yl)piperazin-1-yl]methyl}phenyl)ethanamine
• 别名: 2-(3-{[4-(5-chloro-2-pyridinyl)-1-piperazinyl]methyl}phenyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1555133
• LogD (pH = 7.4): 0.2660204
• Log P: 3.0481417
• 摩尔折射率: 97.3391 cm^3
• 极化性: 37.16771 Å^3
• 极化表面积: 45.39 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: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -2.83
• 极化表面积: 45.39 Å^2
• 可自由旋转的化学键: 5