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

• ChemBase编号: 412089
• 分子式: C28H36N4O3
• 平均质量: 476.61044
• 单一同位素质量: 476.27874103
• SMILES: c1(C(=O)N(C(C2CCN(Cc3cc(OCCO)ccc3)CC2)Cc2ccccc2)C)nn(cc1)C
• Canonical SMILES: OCCOc1cccc(c1)CN1CCC(CC1)C(N(C(=O)c1ccn(n1)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H36N4O3/c1-30-14-13-26(29-30)28(34)31(2)27(20-22-7-4-3-5-8-22)24-11-15-32(16-12-24)21-23-9-6-10-25(19-23)35-18-17-33/h3-10,13-14,19,24,27,33H,11-12,15-18,20-21H2,1-2H3
• InChIKey: CSYWAEKFHZMONY-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-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(1-{[3-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-2-phenylethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(1-{1-[3-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-2-phenylethyl)-N,1-dimethyl-1H-pyrazole-3-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): 0.62112343
• LogD (pH = 7.4): 2.3667026
• Log P: 3.5219567
• 摩尔折射率: 150.1362 cm^3
• 极化性: 53.27593 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: 2.62
• LOG S: -4.56
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 10