N-[1-(2-{4-[(2-methylphenyl)sulfanyl]piperidin-1-yl}-2-oxoethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase编号: 672501
• 分子式: C26H30N4O3S
• 平均质量: 478.6064
• 单一同位素质量: 478.20386184
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)N1CCC(Sc2c(C)cccc2)CC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCC(CC1)Sc1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C26H30N4O3S/c1-20-7-5-6-10-24(20)34-23-11-14-29(15-12-23)26(32)19-30-18-21(17-27-30)28-25(31)13-16-33-22-8-3-2-4-9-22/h2-10,17-18,23H,11-16,19H2,1H3,(H,28,31)
• InChIKey: VRGDLSJWZVIEGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.771688
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.255073
• LogD (pH = 7.4): 3.2550726
• Log P: 3.2550905
• 摩尔折射率: 147.6056 cm^3
• 极化性: 51.90593 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.19
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9