1-({4-[(1,2,3-thiadiazol-5-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide

• ChemBase编号: 769729
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(NC(=O)c2ccc(CN3CC(C(=O)N)CCC3)cc2)snnc1
• Canonical SMILES: NC(=O)C1CCCN(C1)Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C16H19N5O2S/c17-15(22)13-2-1-7-21(10-13)9-11-3-5-12(6-4-11)16(23)19-14-8-18-20-24-14/h3-6,8,13H,1-2,7,9-10H2,(H2,17,22)(H,19,23)
• InChIKey: IKEUCPAZRIXDBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-[(1,2,3-thiadiazol-5-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• IUPAC传统名: 1-({4-[(1,2,3-thiadiazol-5-yl)carbamoyl]phenyl}methyl)piperidine-3-carboxamide
• 别名: 1-{4-[(1,2,3-thiadiazol-5-ylamino)carbonyl]benzyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.002959
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9375741
• LogD (pH = 7.4): -0.28225842
• Log P: 1.1833365
• 摩尔折射率: 93.6422 cm^3
• 极化性: 34.818653 Å^3
• 极化表面积: 101.21 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: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.36
• 极化表面积: 101.21 Å^2
• 可自由旋转的化学键: 5