N-[1-(2-{4-[(4-fluorophenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 354714
• 分子式: C26H29FN4O3S
• 平均质量: 496.5968632
• 单一同位素质量: 496.19444003
• SMILES: n1(ncc(c1)NC(=O)CCc1c(OC)cccc1)CC(=O)N1CCC(Sc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCC(CC1)Sc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN4O3S/c1-34-24-5-3-2-4-19(24)6-11-25(32)29-21-16-28-31(17-21)18-26(33)30-14-12-23(13-15-30)35-22-9-7-20(27)8-10-22/h2-5,7-10,16-17,23H,6,11-15,18H2,1H3,(H,29,32)
• InChIKey: ZEYNWJHILINBRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 147.9054 cm^3
• 极化性: 51.65651 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.825082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2516747
• LogD (pH = 7.4): 3.251676
• Log P: 3.2516918

Provided by Chembridge

• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 5
• 质子供体: 1
• Log P: 3.73
• LOG S: -6.74