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

• ChemBase编号: 745743
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(c(nn(c1)C)C)CN(C(C1CCN(C(=O)c2occc2)CC1)Cc1ccccc1)C
• Canonical SMILES: CN(C(C1CCN(CC1)C(=O)c1ccco1)Cc1ccccc1)Cc1cn(nc1C)C
• InChI: InChI=1S/C25H32N4O2/c1-19-22(18-28(3)26-19)17-27(2)23(16-20-8-5-4-6-9-20)21-11-13-29(14-12-21)25(30)24-10-7-15-31-24/h4-10,15,18,21,23H,11-14,16-17H2,1-3H3
• InChIKey: PCYFJADTPSVWBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-phenylethyl})methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({1-[1-(furan-2-carbonyl)piperidin-4-yl]-2-phenylethyl})methylamine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-[1-(2-furoyl)-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): -0.18094547
• LogD (pH = 7.4): 1.1818309
• Log P: 3.1754966
• 摩尔折射率: 134.7351 cm^3
• 极化性: 46.84178 Å^3
• 极化表面积: 54.51 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: 2.45
• LOG S: -4.3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7