[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl})methylamine

• ChemBase编号: 348619
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(c([nH]nc1C)C)CN(CC1CN(Cc2occc2)CCC1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)CC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H28N4O/c1-14-18(15(2)20-19-14)13-21(3)10-16-6-4-8-22(11-16)12-17-7-5-9-23-17/h5,7,9,16H,4,6,8,10-13H2,1-3H3,(H,19,20)
• InChIKey: RFCUGATYFFEWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl})methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[1-(furan-2-ylmethyl)piperidin-3-yl]methyl})methylamine
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-furylmethyl)-3-piperidinyl]methyl}-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 15.047422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.9520874
• LogD (pH = 7.4): -0.19248754
• Log P: 1.8634415
• 摩尔折射率: 95.2031 cm^3
• 极化性: 36.01125 Å^3
• 极化表面积: 48.3 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: 2.15
• LOG S: -1.76
• 极化表面积: 48.3 Å^2
• 可自由旋转的化学键: 6