1-(2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetyl)-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 477186
• 分子式: C24H32N6O3S
• 平均质量: 484.61428
• 单一同位素质量: 484.22565991
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(C(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(N1CCCCC1)C(=O)N)Cn1ncc(c1)NC(=O)CSc1ccccc1
• InChI: InChI=1S/C24H32N6O3S/c25-23(33)24(29-11-5-2-6-12-29)9-13-28(14-10-24)22(32)17-30-16-19(15-26-30)27-21(31)18-34-20-7-3-1-4-8-20/h1,3-4,7-8,15-16H,2,5-6,9-14,17-18H2,(H2,25,33)(H,27,31)
• InChIKey: GLJPJWATYNISRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[2-(phenylsulfanyl)acetamido]-1H-pyrazol-1-yl}acetyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-(2-{4-[2-(phenylsulfanyl)acetamido]pyrazol-1-yl}acetyl)-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-[(4-{[(phenylthio)acetyl]amino}-1H-pyrazol-1-yl)acetyl]-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• Acid pKa: 11.5379305
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.031633
• LogD (pH = 7.4): -0.25981757
• Log P: 0.5250273
• 摩尔折射率: 145.4697 cm^3
• 极化性: 51.107 Å^3
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.08
• LOG S: -3.05
• 极化表面积: 113.56 Å^2
• 可自由旋转的化学键: 8