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

• ChemBase编号: 346076
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C3=CCCC3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: Cn1ccc(n1)C(=O)N(C(C1CCN(CC1)C(=O)C1=CCCC1)Cc1ccccc1)C
• InChI: InChI=1S/C25H32N4O2/c1-27-15-14-22(26-27)25(31)28(2)23(18-19-8-4-3-5-9-19)20-12-16-29(17-13-20)24(30)21-10-6-7-11-21/h3-5,8-10,14-15,20,23H,6-7,11-13,16-18H2,1-2H3
• InChIKey: SUCQCZGELHXZKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-{1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-2-phenylethyl}-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(1-cyclopenten-1-ylcarbonyl)-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): 3.3914695
• LogD (pH = 7.4): 3.3914723
• Log P: 3.3914726
• 摩尔折射率: 134.5164 cm^3
• 极化性: 46.624916 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -5.22
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6