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

• ChemBase编号: 362351
• 分子式: C27H32F2N4O
• 平均质量: 466.5659864
• 单一同位素质量: 466.2544181
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(ccc(c3)F)F)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1)F
• InChI: InChI=1S/C27H32F2N4O/c1-19-15-26(32(3)30-19)27(34)31(2)25(16-20-7-5-4-6-8-20)21-11-13-33(14-12-21)18-22-17-23(28)9-10-24(22)29/h4-10,15,17,21,25H,11-14,16,18H2,1-3H3
• InChIKey: DIFSYAOYBCTFNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(2,5-difluorophenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(2,5-difluorobenzyl)-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): 2.4244642
• LogD (pH = 7.4): 4.0190454
• Log P: 4.320655
• 摩尔折射率: 142.6545 cm^3
• 极化性: 49.371506 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: 4.13
• LOG S: -5.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7