N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 850776
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(n(ncc1)C)C(NC1CCN(Cc2ncccc2)CC1)CC
• Canonical SMILES: CCC(c1ccnn1C)NC1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H27N5/c1-3-17(18-7-11-20-22(18)2)21-15-8-12-23(13-9-15)14-16-6-4-5-10-19-16/h4-7,10-11,15,17,21H,3,8-9,12-14H2,1-2H3
• InChIKey: YBSPIXBNCOODNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-[1-(2-methylpyrazol-3-yl)propyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.282826
• LogD (pH = 7.4): -0.43578985
• Log P: 1.4336319
• 摩尔折射率: 104.4143 cm^3
• 极化性: 36.49751 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: 0.13
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6