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

• ChemBase编号: 685932
• 分子式: C20H26N4OS
• 平均质量: 370.51164
• 单一同位素质量: 370.18273247
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)nsn2)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H26N4OS/c1-15-3-5-18(25-15)14-24-9-7-16(8-10-24)12-23(2)13-17-4-6-19-20(11-17)22-26-21-19/h3-6,11,16H,7-10,12-14H2,1-2H3
• InChIKey: ONSKQGNSVYKJGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8801408
• LogD (pH = 7.4): 0.0814343
• Log P: 3.5299597
• 摩尔折射率: 107.5054 cm^3
• 极化性: 41.912056 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.95
• LOG S: -2.52
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6