1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine

• ChemBase编号: 485869
• 分子式: C19H23N5O2S2
• 平均质量: 417.54822
• 单一同位素质量: 417.129317
• SMILES: S(=O)(=O)(c1c2nsnc2ccc1)N1CC(N(CCc2ncccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)S(=O)(=O)c1cccc2c1nsn2)CCc1ccccn1
• InChI: InChI=1S/C19H23N5O2S2/c1-23(13-10-15-6-2-3-11-20-15)16-7-5-12-24(14-16)28(25,26)18-9-4-8-17-19(18)22-27-21-17/h2-4,6,8-9,11,16H,5,7,10,12-14H2,1H3
• InChIKey: OGVCHZVRNZBDLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• IUPAC传统名: 1-(2,1,3-benzothiadiazole-4-sulfonyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]piperidin-3-amine
• 别名: 1-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.22472261
• LogD (pH = 7.4): 1.9556743
• Log P: 2.479752
• 摩尔折射率: 110.3549 cm^3
• 极化性: 44.23876 Å^3
• 极化表面积: 79.29 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: 7
• 质子供体: 0
• Log P: 3.1
• LOG S: -1.26
• 极化表面积: 79.29 Å^2
• 可自由旋转的化学键: 5