1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

• ChemBase编号: 365405
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: c1(c(cn[nH]1)CC)C1CN(Cc2cc(c(OCc3ccccc3)cc2)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OCc1ccccc1)CN1CCCC(C1)c1[nH]ncc1CC
• InChI: InChI=1S/C25H31N3O2/c1-3-21-15-26-27-25(21)22-10-7-13-28(17-22)16-20-11-12-23(24(14-20)29-2)30-18-19-8-5-4-6-9-19/h4-6,8-9,11-12,14-15,22H,3,7,10,13,16-18H2,1-2H3,(H,26,27)
• InChIKey: SDCZWPXSVIYVMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-3-(4-ethyl-1H-pyrazol-5-yl)piperidine
• IUPAC传统名: 1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}-3-(4-ethyl-2H-pyrazol-3-yl)piperidine
• 别名: 1-[4-(benzyloxy)-3-methoxybenzyl]-3-(4-ethyl-1H-pyrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.424809
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7485896
• LogD (pH = 7.4): 3.4671378
• Log P: 4.7407403
• 摩尔折射率: 122.1106 cm^3
• 极化性: 46.740242 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.53
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 6