[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine

• ChemBase编号: 768013
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: c1(c(n(nc1)C)C)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C19H30N4O/c1-15-5-6-19(24-15)14-23-9-7-17(8-10-23)12-21(3)13-18-11-20-22(4)16(18)2/h5-6,11,17H,7-10,12-14H2,1-4H3
• InChIKey: HYCKBMQBWQBHNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -4.2382226
• LogD (pH = 7.4): -0.97664
• Log P: 2.013752
• 摩尔折射率: 111.0761 cm^3
• 极化性: 37.77701 Å^3
• 极化表面积: 37.44 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: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -2.42
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6