N-{1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 327101
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cocc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)Cc1cocc1)Cc1ccccc1)C
• InChI: InChI=1S/C24H30N4O2/c1-26-12-10-22(25-26)24(29)27(2)23(16-19-6-4-3-5-7-19)21-8-13-28(14-9-21)17-20-11-15-30-18-20/h3-7,10-12,15,18,21,23H,8-9,13-14,16-17H2,1-2H3
• InChIKey: GLDIOTVSTBTAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(furan-3-ylmethyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(3-furylmethyl)-4-piperidinyl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8116902
• LogD (pH = 7.4): 2.5844767
• Log P: 3.5099754
• 摩尔折射率: 129.8941 cm^3
• 极化性: 45.16002 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: 2.75
• LOG S: -3.2
• 极化表面积: 54.51 Å^2
• 可自由旋转的化学键: 7