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

• ChemBase编号: 355874
• 分子式: C29H38N4O3
• 平均质量: 490.63702
• 单一同位素质量: 490.2943911
• SMILES: c1(C(=O)N(C(C2CCN(Cc3c(c(OCC)ccc3)O)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: CCOc1cccc(c1O)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c1-5-36-27-13-9-12-24(28(27)34)20-33-16-14-23(15-17-33)25(19-22-10-7-6-8-11-22)31(3)29(35)26-18-21(2)30-32(26)4/h6-13,18,23,25,34H,5,14-17,19-20H2,1-4H3
• InChIKey: LOLCGGOFSLDMLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.368984
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7480925
• LogD (pH = 7.4): 2.325952
• Log P: 3.1964614
• 摩尔折射率: 155.4144 cm^3
• 极化性: 55.021236 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.67
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 7