1-{[4-(methylsulfanyl)phenyl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 612382
• 分子式: C23H26N4OS
• 平均质量: 406.54374
• 单一同位素质量: 406.18273247
• SMILES: C(=O)(Nc1cc(c2[nH]ncc2)ccc1)C1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CN1CCC(CC1)C(=O)Nc1cccc(c1)c1[nH]ncc1
• InChI: InChI=1S/C23H26N4OS/c1-29-21-7-5-17(6-8-21)16-27-13-10-18(11-14-27)23(28)25-20-4-2-3-19(15-20)22-9-12-24-26-22/h2-9,12,15,18H,10-11,13-14,16H2,1H3,(H,24,26)(H,25,28)
• InChIKey: KNWGJHYELIRKEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(methylsulfanyl)phenyl]methyl}-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-{[4-(methylsulfanyl)phenyl]methyl}-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[4-(methylthio)benzyl]-N-[3-(1H-pyrazol-5-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.934255
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1691314
• LogD (pH = 7.4): 2.9384453
• Log P: 3.9216828
• 摩尔折射率: 122.7199 cm^3
• 极化性: 47.477905 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.5
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5