4-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide

• ChemBase编号: 684582
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(NC(=O)c2ccc(CN3CCC(N4CCOCC4)CC3)cc2)snnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCC(CC1)N1CCOCC1)Nc1cnns1
• InChI: InChI=1S/C19H25N5O2S/c25-19(21-18-13-20-22-27-18)16-3-1-15(2-4-16)14-23-7-5-17(6-8-23)24-9-11-26-12-10-24/h1-4,13,17H,5-12,14H2,(H,21,25)
• InChIKey: KNLCFCWKVMRASM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• IUPAC传统名: 4-{[4-(morpholin-4-yl)piperidin-1-yl]methyl}-N-(1,2,3-thiadiazol-5-yl)benzamide
• 别名: 4-[(4-morpholin-4-ylpiperidin-1-yl)methyl]-N-1,2,3-thiadiazol-5-ylbenzamide

理论计算性质

JChem

• Acid pKa: 12.002903
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2388625
• LogD (pH = 7.4): 0.13061143
• Log P: 1.5695666
• 摩尔折射率: 108.1177 cm^3
• 极化性: 40.595135 Å^3
• 极化表面积: 70.59 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: 6
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.91
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5