N-[2-(3-methoxyphenyl)-1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 686463
• 分子式: C24H34N4O3S
• 平均质量: 458.61676
• 单一同位素质量: 458.23516197
• SMILES: c1(nn(cc1)C)C(=O)N1CCC(C(N(C(=O)CCSC)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)c1ccn(n1)C)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C24H34N4O3S/c1-26-12-10-21(25-26)24(30)28-13-8-19(9-14-28)22(27(2)23(29)11-15-32-4)17-18-6-5-7-20(16-18)31-3/h5-7,10,12,16,19,22H,8-9,11,13-15,17H2,1-4H3
• InChIKey: ZUFZKJODTMEFHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-[1-(1-methylpyrazole-3-carbonyl)piperidin-4-yl]ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-4-piperidinyl}ethyl)-N-methyl-3-(methylthio)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7726216
• LogD (pH = 7.4): 2.7726233
• Log P: 2.7726233
• 摩尔折射率: 140.5837 cm^3
• 极化性: 49.49825 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.91
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7