N-[2-(3-methoxyphenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 391005
• 分子式: C28H34N4O4
• 平均质量: 490.59396
• 单一同位素质量: 490.25800559
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)COc3ccccc3)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C28H34N4O4/c1-30-15-14-25(29-30)28(34)31(2)26(19-21-8-7-11-24(18-21)35-3)22-12-16-32(17-13-22)27(33)20-36-23-9-5-4-6-10-23/h4-11,14-15,18,22,26H,12-13,16-17,19-20H2,1-3H3
• InChIKey: DLZCRJOFDNQUFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(2-phenoxyacetyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-{2-(3-methoxyphenyl)-1-[1-(phenoxyacetyl)-4-piperidinyl]ethyl}-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.586504
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2313821
• LogD (pH = 7.4): 3.2313836
• Log P: 3.2313836
• 摩尔折射率: 149.4646 cm^3
• 极化性: 53.02339 Å^3
• 极化表面积: 76.9 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: 0
• Log P: 2.49
• LOG S: -4.2
• 极化表面积: 76.9 Å^2
• 可自由旋转的化学键: 8