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

• ChemBase编号: 626320
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(NC(=O)c2ccc(CN3CC(Cn4cncc4)CCC3)cc2)snnc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCCC(C1)Cn1cncc1)Nc1cnns1
• InChI: InChI=1S/C19H22N6OS/c26-19(22-18-10-21-23-27-18)17-5-3-15(4-6-17)11-24-8-1-2-16(12-24)13-25-9-7-20-14-25/h3-7,9-10,14,16H,1-2,8,11-13H2,(H,22,26)
• InChIKey: YXUFAOOWBPUQGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.003101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2603964
• LogD (pH = 7.4): 0.61634874
• Log P: 2.178507
• 摩尔折射率: 107.6838 cm^3
• 极化性: 39.90558 Å^3
• 极化表面积: 75.94 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.58
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6