2-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]piperidin-1-yl}pyridine-4-carbonitrile

• ChemBase编号: 582827
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c12c(nsn1)ccc(c2)CN(C1CCN(c2nccc(C#N)c2)CC1)C
• Canonical SMILES: N#Cc1ccnc(c1)N1CCC(CC1)N(Cc1ccc2c(c1)nsn2)C
• InChI: InChI=1S/C19H20N6S/c1-24(13-15-2-3-17-18(10-15)23-26-22-17)16-5-8-25(9-6-16)19-11-14(12-20)4-7-21-19/h2-4,7,10-11,16H,5-6,8-9,13H2,1H3
• InChIKey: KLVASWFCHRNIKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]piperidin-1-yl}pyridine-4-carbonitrile
• IUPAC传统名: 2-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]piperidin-1-yl}pyridine-4-carbonitrile
• 别名: 2-{4-[(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)amino]piperidin-1-yl}isonicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.12008904
• LogD (pH = 7.4): 1.3015438
• Log P: 3.2090793
• 摩尔折射率: 104.9109 cm^3
• 极化性: 40.14378 Å^3
• 极化表面积: 68.94 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: 2.55
• LOG S: -3.29
• 极化表面积: 68.94 Å^2
• 可自由旋转的化学键: 4