4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine

• ChemBase编号: 334069
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)C2CCN(Cc3occc3)CC2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C20H28N4O2/c1-15-12-16(2)24(21-15)18-7-10-23(13-18)20(25)17-5-8-22(9-6-17)14-19-4-3-11-26-19/h3-4,11-12,17-18H,5-10,13-14H2,1-2H3
• InChIKey: JASHBNADGROQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• IUPAC传统名: 4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-1-(furan-2-ylmethyl)piperidine
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-1-(2-furylmethyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.474835
• LogD (pH = 7.4): 0.30167463
• Log P: 1.1971236
• 摩尔折射率: 112.2893 cm^3
• 极化性: 38.655888 Å^3
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.41
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 4