1-[2-(aminomethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 375762
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(C(=O)CCc2n(ncc2)C)C(CN)CCCC1
• Canonical SMILES: NCC1CCCCN1C(=O)CCc1ccnn1C
• InChI: InChI=1S/C13H22N4O/c1-16-11(7-8-15-16)5-6-13(18)17-9-3-2-4-12(17)10-14/h7-8,12H,2-6,9-10,14H2,1H3
• InChIKey: QQCQHIDDJBTQQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(aminomethyl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[2-(aminomethyl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: ({1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-2-yl}methyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9433181
• LogD (pH = 7.4): -1.7593204
• Log P: 0.0010754024
• 摩尔折射率: 82.2791 cm^3
• 极化性: 27.477934 Å^3
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.08
• LOG S: -2.27
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 4