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

• ChemBase编号: 534633
• 分子式: C28H35FN4O2
• 平均质量: 478.6015032
• 单一同位素质量: 478.2744046
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(ccc(c3)OC)F)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)F
• InChI: InChI=1S/C28H35FN4O2/c1-20-16-27(32(3)30-20)28(34)31(2)26(17-21-8-6-5-7-9-21)22-12-14-33(15-13-22)19-23-18-24(35-4)10-11-25(23)29/h5-11,16,18,22,26H,12-15,17,19H2,1-4H3
• InChIKey: YTDACOUTSBOXNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8195834
• LogD (pH = 7.4): 3.530625
• Log P: 4.020282
• 摩尔折射率: 148.9013 cm^3
• 极化性: 52.22412 Å^3
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.04
• LOG S: -5.19
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7