N-[2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 680668
• 分子式: C24H30N6O4
• 平均质量: 466.5328
• 单一同位素质量: 466.23285347
• SMILES: c1(C(=O)N(C(Cc2cc(OC)ccc2)C2CCN(C(=O)c3nonc3C)CC2)C)nn(cc1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccn(n1)C)C)C1CCN(CC1)C(=O)c1nonc1C
• InChI: InChI=1S/C24H30N6O4/c1-16-22(27-34-26-16)24(32)30-12-8-18(9-13-30)21(15-17-6-5-7-19(14-17)33-4)29(3)23(31)20-10-11-28(2)25-20/h5-7,10-11,14,18,21H,8-9,12-13,15H2,1-4H3
• InChIKey: WVZHUHLAFATYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)piperidin-4-yl]ethyl]-N,1-dimethylpyrazole-3-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-4-piperidinyl}ethyl)-N,1-dimethyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6747189
• LogD (pH = 7.4): 1.6747202
• Log P: 1.6747202
• 摩尔折射率: 138.7631 cm^3
• 极化性: 47.249813 Å^3
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.38
• LOG S: -3.62
• 极化表面积: 106.59 Å^2
• 可自由旋转的化学键: 6