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

• ChemBase编号: 629859
• 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(Cc3cc(OCCO)ccc3)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H38N4O3/c1-22-18-28(32(3)30-22)29(35)31(2)27(20-23-8-5-4-6-9-23)25-12-14-33(15-13-25)21-24-10-7-11-26(19-24)36-17-16-34/h4-11,18-19,25,27,34H,12-17,20-21H2,1-3H3
• InChIKey: QKLKXUDNRNXKFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2865254
• LogD (pH = 7.4): 2.032222
• Log P: 3.1874776
• 摩尔折射率: 154.9772 cm^3
• 极化性: 55.03519 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.89
• LOG S: -5.1
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 10