N-[2-(pyridin-3-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine

• ChemBase编号: 661403
• 分子式: C16H21N5
• 平均质量: 283.37144
• 单一同位素质量: 283.1796957
• SMILES: c1(N2CCC(CC2)NCCc2cnccc2)ncccn1
• Canonical SMILES: c1ccc(cn1)CCNC1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C16H21N5/c1-3-14(13-17-7-1)4-10-18-15-5-11-21(12-6-15)16-19-8-2-9-20-16/h1-3,7-9,13,15,18H,4-6,10-12H2
• InChIKey: YXCKPFOXWSLZAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-3-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• IUPAC传统名: N-[2-(pyridin-3-yl)ethyl]-1-(pyrimidin-2-yl)piperidin-4-amine
• 别名: N-(2-pyridin-3-ylethyl)-1-pyrimidin-2-ylpiperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9500211
• LogD (pH = 7.4): -1.2304146
• Log P: 1.2757854
• 摩尔折射率: 84.464 cm^3
• 极化性: 31.986568 Å^3
• 极化表面积: 53.94 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: 1.45
• LOG S: -0.2
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5