methyl[(3-{[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-2-ylmethyl)amine

• ChemBase编号: 780272
• 分子式: C28H30N4O2S
• 平均质量: 486.6284
• 单一同位素质量: 486.20894722
• SMILES: c1(cc(n[nH]1)c1ccccc1)C(=O)N1CCC(Oc2cc(CN(Cc3sccc3)C)ccc2)CC1
• Canonical SMILES: CN(Cc1cccs1)Cc1cccc(c1)OC1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C28H30N4O2S/c1-31(20-25-11-6-16-35-25)19-21-7-5-10-24(17-21)34-23-12-14-32(15-13-23)28(33)27-18-26(29-30-27)22-8-3-2-4-9-22/h2-11,16-18,23H,12-15,19-20H2,1H3,(H,29,30)
• InChIKey: MHBMRRXEICEBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-{[1-(3-phenyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• IUPAC传统名: methyl[(3-{[1-(5-phenyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl](thiophen-2-ylmethyl)amine
• 别名: N-methyl-1-[3-({1-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}oxy)phenyl]-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 9.416053
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9955078
• LogD (pH = 7.4): 3.7592707
• Log P: 4.5241075
• 摩尔折射率: 141.2883 cm^3
• 极化性: 54.976334 Å^3
• 极化表面积: 61.46 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: 4.23
• LOG S: -6.4
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8