N-[1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 391962
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CCC(C(c2sccc2)O)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C25H30N4O4S/c1-33-21-6-3-2-5-18(21)8-9-23(30)27-20-15-26-29(16-20)17-24(31)28-12-10-19(11-13-28)25(32)22-7-4-14-34-22/h2-7,14-16,19,25,32H,8-13,17H2,1H3,(H,27,30)
• InChIKey: OYCRLAACRLQISY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-[1-(2-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}-2-oxoethyl)pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide
• 别名: N-[1-(2-{4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.820677
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3542109
• LogD (pH = 7.4): 2.3542123
• Log P: 2.3542283
• 摩尔折射率: 143.0257 cm^3
• 极化性: 50.082176 Å^3
• 极化表面积: 96.69 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: 2
• Log P: 1.98
• LOG S: -5.63
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 8