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

• ChemBase编号: 667598
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: n1(ncc(c1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C)C(C)C
• Canonical SMILES: CN(Cc1cnn(c1)C(C)C)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H32N4O/c1-16(2)24-14-19(11-21-24)13-22(4)12-18-7-9-23(10-8-18)15-20-6-5-17(3)25-20/h5-6,11,14,16,18H,7-10,12-13,15H2,1-4H3
• InChIKey: CQHBFQRJRIOXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(1-isopropylpyrazol-4-yl)methyl](methyl)({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amine
• 别名: 1-(1-isopropyl-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): -3.619909
• LogD (pH = 7.4): -0.31436086
• Log P: 2.5875735
• 摩尔折射率: 115.0938 cm^3
• 极化性: 39.69958 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.88
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 6