1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one

• ChemBase编号: 830809
• 分子式: C18H22ClN5O
• 平均质量: 359.85318
• 单一同位素质量: 359.15128803
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: CN(CC(=O)N1CCN(CC1)c1ccc(cn1)Cl)Cc1ccncc1
• InChI: InChI=1S/C18H22ClN5O/c1-22(13-15-4-6-20-7-5-15)14-18(25)24-10-8-23(9-11-24)17-3-2-16(19)12-21-17/h2-7,12H,8-11,13-14H2,1H3
• InChIKey: BWEGTLQKFSDGTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethan-1-one
• IUPAC传统名: 1-[4-(5-chloropyridin-2-yl)piperazin-1-yl]-2-[methyl(pyridin-4-ylmethyl)amino]ethanone
• 别名: 2-[4-(5-chloro-2-pyridinyl)-1-piperazinyl]-N-methyl-2-oxo-N-(4-pyridinylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.13077404
• LogD (pH = 7.4): 1.4250604
• Log P: 1.5344325
• 摩尔折射率: 99.654 cm^3
• 极化性: 37.87901 Å^3
• 极化表面积: 52.57 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: 1.57
• LOG S: -1.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5