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

• ChemBase编号: 724310
• 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(n2cncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H24N4OS/c24-19(16-1-3-17(4-2-16)23-10-7-20-15-23)22-8-5-18(6-9-22)21-11-13-25-14-12-21/h1-4,7,10,15,18H,5-6,8-9,11-14H2
• InChIKey: UTTRVEYURUWHLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.0162218
• LogD (pH = 7.4): 0.15164581
• Log P: 1.4223676
• 摩尔折射率: 113.6894 cm^3
• 极化性: 39.95264 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.13
• LOG S: -2.76
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3