N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutanamine

• ChemBase编号: 839597
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC2CCC2)cccn1
• Canonical SMILES: C1CC(C1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H25N5/c1-2-9-20-18(8-1)23-11-13-24(14-12-23)19-16(5-4-10-21-19)15-22-17-6-3-7-17/h1-2,4-5,8-10,17,22H,3,6-7,11-15H2
• InChIKey: WQJHICXSQGHVMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutanamine
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)cyclobutanamine
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)cyclobutanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.92257196
• LogD (pH = 7.4): 1.3766077
• Log P: 3.0415816
• 摩尔折射率: 98.4086 cm^3
• 极化性: 37.051025 Å^3
• 极化表面积: 44.29 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: 2.03
• LOG S: -4.23
• 极化表面积: 44.29 Å^2
• 可自由旋转的化学键: 5