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

• ChemBase编号: 377311
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(Cc2oc(cc2)CC)CC1)Cc1ccccc1)C
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)C(N(Cc1cn(nc1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H38N4O/c1-5-25-11-12-26(32-25)20-31-15-13-23(14-16-31)27(17-22-9-7-6-8-10-22)29(3)18-24-19-30(4)28-21(24)2/h6-12,19,23,27H,5,13-18,20H2,1-4H3
• InChIKey: SMEUFPKIQLVDMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-2-phenylethyl)methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-N-methyl-2-phenylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8623655
• LogD (pH = 7.4): 1.0032458
• Log P: 4.5409846
• 摩尔折射率: 144.0797 cm^3
• 极化性: 50.998936 Å^3
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.85
• LOG S: -4.04
• 极化表面积: 37.44 Å^2
• 可自由旋转的化学键: 8