[1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol

• ChemBase编号: 535867
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: c12c(nsn1)ccc(c2)CN1CCC(Cc2ccc(cc2)OC)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1ccc2c(c1)nsn2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C21H25N3O2S/c1-26-18-5-2-16(3-6-18)13-21(15-25)8-10-24(11-9-21)14-17-4-7-19-20(12-17)23-27-22-19/h2-7,12,25H,8-11,13-15H2,1H3
• InChIKey: YMSWIXNVAVVOBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• IUPAC传统名: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanol
• 别名: [1-(2,1,3-benzothiadiazol-5-ylmethyl)-4-(4-methoxybenzyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1020294
• LogD (pH = 7.4): 2.8723843
• Log P: 3.6356342
• 摩尔折射率: 109.1827 cm^3
• 极化性: 42.974403 Å^3
• 极化表面积: 58.48 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: 1
• Log P: 3.39
• LOG S: -3.08
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5