1-[(3-methylpyridin-2-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine

• ChemBase编号: 595886
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCN(Cc3ncccc3C)CC2)ncc1
• Canonical SMILES: O=C(c1ccnc(c1)N1CCN(CC1)Cc1ncccc1C)N1CCCC1
• InChI: InChI=1S/C21H27N5O/c1-17-5-4-7-22-19(17)16-24-11-13-25(14-12-24)20-15-18(6-8-23-20)21(27)26-9-2-3-10-26/h4-8,15H,2-3,9-14,16H2,1H3
• InChIKey: QKMJLQYAXLKZBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• IUPAC传统名: 1-[(3-methylpyridin-2-yl)methyl]-4-[4-(pyrrolidine-1-carbonyl)pyridin-2-yl]piperazine
• 别名: 1-[(3-methyl-2-pyridinyl)methyl]-4-[4-(1-pyrrolidinylcarbonyl)-2-pyridinyl]piperazine

理论计算性质

Provided by Chembridge

• Log P: 0.34
• LOG S: -2.17
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 108.0808 cm^3
• 极化性: 40.502323 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0353785
• LogD (pH = 7.4): 2.0548706
• Log P: 2.1106782