{3-[(3-chlorophenyl)methyl]-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol

• ChemBase编号: 392482
• 分子式: C21H22ClN3O2S
• 平均质量: 415.93628
• 单一同位素质量: 415.11212564
• SMILES: c1(C(=O)N2CC(Cc3cc(Cl)ccc3)(CO)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]nc(c1)c1cscc1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C21H22ClN3O2S/c22-17-4-1-3-15(9-17)11-21(14-26)6-2-7-25(13-21)20(27)19-10-18(23-24-19)16-5-8-28-12-16/h1,3-5,8-10,12,26H,2,6-7,11,13-14H2,(H,23,24)
• InChIKey: NLFGBMFWRYMTSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}methanol
• 别名: (3-(3-chlorobenzyl)-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 9.241144
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8038373
• LogD (pH = 7.4): 3.7978635
• Log P: 3.803927
• 摩尔折射率: 112.6519 cm^3
• 极化性: 43.82863 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.49
• LOG S: -5.8
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5