(2,1,3-benzothiadiazol-5-ylmethyl)(methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 711658
• 分子式: C20H25N5S
• 平均质量: 367.511
• 单一同位素质量: 367.18306683
• SMILES: c12c(nsn1)ccc(c2)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CN(CC1(CCNCC1)c1ccc(cn1)C)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C20H25N5S/c1-15-3-6-19(22-12-15)20(7-9-21-10-8-20)14-25(2)13-16-4-5-17-18(11-16)24-26-23-17/h3-6,11-12,21H,7-10,13-14H2,1-2H3
• InChIKey: HPLRLSQGRJGUHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0735295
• LogD (pH = 7.4): -0.7538711
• Log P: 3.3560348
• 摩尔折射率: 107.0629 cm^3
• 极化性: 42.243538 Å^3
• 极化表面积: 53.94 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: 2.6
• LOG S: -3.09
• 极化表面积: 53.94 Å^2
• 可自由旋转的化学键: 5