(2,1,3-benzothiadiazol-5-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine

• ChemBase编号: 575655
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(Cc1ccc2c(c1)nsn2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H32N4OS/c1-30-12-11-28(16-19-8-9-24-25(13-19)27-31-26-24)17-20-5-4-10-29(18-20)23-14-21-6-2-3-7-22(21)15-23/h2-3,6-9,13,20,23H,4-5,10-12,14-18H2,1H3
• InChIKey: IPBOPSDHNXYMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,1,3-benzothiadiazol-5-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• IUPAC传统名: (2,1,3-benzothiadiazol-5-ylmethyl)({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl})(2-methoxyethyl)amine
• 别名: (2,1,3-benzothiadiazol-5-ylmethyl){[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.8138793
• LogD (pH = 7.4): 1.6230524
• Log P: 4.6530495
• 摩尔折射率: 128.6443 cm^3
• 极化性: 50.476097 Å^3
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -3.0
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7