1-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 638021
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c12c(nsn1)ccc(c2)CN(C(=O)CN1CCC(C(=O)N)CC1)C
• Canonical SMILES: NC(=O)C1CCN(CC1)CC(=O)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C16H21N5O2S/c1-20(9-11-2-3-13-14(8-11)19-24-18-13)15(22)10-21-6-4-12(5-7-21)16(17)23/h2-3,8,12H,4-7,9-10H2,1H3,(H2,17,23)
• InChIKey: YFPYSMJWJUUEHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.314808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6161458
• LogD (pH = 7.4): 0.048058804
• Log P: 0.4428325
• 摩尔折射率: 92.9874 cm^3
• 极化性: 36.433952 Å^3
• 极化表面积: 92.42 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: 1
• Log P: -0.19
• LOG S: -2.88
• 极化表面积: 92.42 Å^2
• 可自由旋转的化学键: 5