N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(pyridine-2-carbonyl)piperidin-4-amine

• ChemBase编号: 507155
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: c1(c(nns1)C)CN(C1CCN(C(=O)c2ncccc2)CC1)C
• Canonical SMILES: CN(C1CCN(CC1)C(=O)c1ccccn1)Cc1snnc1C
• InChI: InChI=1S/C16H21N5OS/c1-12-15(23-19-18-12)11-20(2)13-6-9-21(10-7-13)16(22)14-5-3-4-8-17-14/h3-5,8,13H,6-7,9-11H2,1-2H3
• InChIKey: BXHHBXBFZQPYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(pyridine-2-carbonyl)piperidin-4-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(pyridine-2-carbonyl)piperidin-4-amine
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-1-(pyridin-2-ylcarbonyl)piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1844279
• LogD (pH = 7.4): 0.53397775
• Log P: 1.0432426
• 摩尔折射率: 91.1382 cm^3
• 极化性: 34.26476 Å^3
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.84
• LOG S: -2.33
• 极化表面积: 62.22 Å^2
• 可自由旋转的化学键: 4