4-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 626484
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: C(=O)(N1CCC(N2CCSCC2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(16-3-1-15(2-4-16)18-5-8-20-21-18)23-9-6-17(7-10-23)22-11-13-25-14-12-22/h1-5,8,17H,6-7,9-14H2,(H,20,21)
• InChIKey: LPGJVCVDHQKKOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[4-(1H-pyrazol-3-yl)benzoyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.759285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.942088
• LogD (pH = 7.4): 0.7938304
• Log P: 1.9964628
• 摩尔折射率: 104.1926 cm^3
• 极化性: 40.63053 Å^3
• 极化表面积: 52.23 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -2.88
• 极化表面积: 52.23 Å^2