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

• ChemBase编号: 462149
• 分子式: C18H27N5
• 平均质量: 313.44048
• 单一同位素质量: 313.22664589
• SMILES: c1(n(ncc1C)C)CN(C1CCN(CC1)C)Cc1ccncc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1c(C)cnn1C)Cc1ccncc1
• InChI: InChI=1S/C18H27N5/c1-15-12-20-22(3)18(15)14-23(13-16-4-8-19-9-5-16)17-6-10-21(2)11-7-17/h4-5,8-9,12,17H,6-7,10-11,13-14H2,1-3H3
• InChIKey: OAVVELHNHXQNIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.7741704
• LogD (pH = 7.4): -0.5007707
• Log P: 1.3095319
• 摩尔折射率: 106.3296 cm^3
• 极化性: 36.417778 Å^3
• 极化表面积: 37.19 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: 0
• Log P: 1.36
• LOG S: -0.34
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5