N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide

• ChemBase编号: 569048
• 分子式: C26H38N4O3S
• 平均质量: 486.66992
• 单一同位素质量: 486.2664621
• SMILES: n1n(ccc1C)CCC(=O)N1CCC(C(N(C(=O)CCSC)C)Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CSCCC(=O)N(C(C1CCN(CC1)C(=O)CCn1ccc(n1)C)Cc1cccc(c1)OC)C
• InChI: InChI=1S/C26H38N4O3S/c1-20-8-15-30(27-20)16-11-26(32)29-13-9-22(10-14-29)24(28(2)25(31)12-17-34-4)19-21-6-5-7-23(18-21)33-3/h5-8,15,18,22,24H,9-14,16-17,19H2,1-4H3
• InChIKey: LQBOPSBEFZCXNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[3-(3-methylpyrazol-1-yl)propanoyl]piperidin-4-yl}ethyl]-N-methyl-3-(methylsulfanyl)propanamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-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): 2.574481
• LogD (pH = 7.4): 2.5755427
• Log P: 2.5755563
• 摩尔折射率: 149.075 cm^3
• 极化性: 53.382877 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.67
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 9