N-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 472089
• 分子式: C27H33FN4O
• 平均质量: 448.5755232
• 单一同位素质量: 448.26383992
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(F)ccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H33FN4O/c1-20-16-26(31(3)29-20)27(33)30(2)25(18-21-8-5-4-6-9-21)23-12-14-32(15-13-23)19-22-10-7-11-24(28)17-22/h4-11,16-17,23,25H,12-15,18-19H2,1-3H3
• InChIKey: HCALXJOOWWYLQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(3-fluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(3-fluorobenzyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5368972
• LogD (pH = 7.4): 3.3111475
• Log P: 4.177953
• 摩尔折射率: 142.4381 cm^3
• 极化性: 49.704994 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.99
• LOG S: -5.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7