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

• ChemBase编号: 498522
• 分子式: C28H36N4O2
• 平均质量: 460.61104
• 单一同位素质量: 460.28382641
• SMILES: c1(C(=O)N(C(C2CCN(Cc3ccc(cc3)OC)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O2/c1-21-18-27(31(3)29-21)28(33)30(2)26(19-22-8-6-5-7-9-22)24-14-16-32(17-15-24)20-23-10-12-25(34-4)13-11-23/h5-13,18,24,26H,14-17,19-20H2,1-4H3
• InChIKey: QLXFTADHJWHHDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1-{1-[(4-methoxyphenyl)methyl]piperidin-4-yl}-2-phenylethyl)-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(4-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): 0.9603308
• LogD (pH = 7.4): 2.7019956
• Log P: 3.8775797
• 摩尔折射率: 148.6849 cm^3
• 极化性: 52.58153 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: 3.76
• LOG S: -4.72
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 7