N-{1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-(3-methoxyphenyl)ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 429620
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3ccc(cc3)F)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C27H31FN4O3/c1-30-14-13-24(29-30)27(34)31(2)25(18-19-5-4-6-23(17-19)35-3)20-11-15-32(16-12-20)26(33)21-7-9-22(28)10-8-21/h4-10,13-14,17,20,25H,11-12,15-16,18H2,1-3H3
• InChIKey: YOFBYKSJRTXDRB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7113547
• LogD (pH = 7.4): 3.7113564
• Log P: 3.7113564
• 摩尔折射率: 144.3894 cm^3
• 极化性: 49.96024 Å^3
• 极化表面积: 67.67 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: 2.34
• LOG S: -5.48
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6