(2,1,3-benzothiadiazol-5-ylmethyl)[2-(4-methoxyphenyl)ethyl][(1-methylpiperidin-4-yl)methyl]amine

• ChemBase编号: 720016
• 分子式: C23H30N4OS
• 平均质量: 410.5755
• 单一同位素质量: 410.2140326
• SMILES: c12c(nsn1)ccc(c2)CN(CC1CCN(CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN(Cc1ccc2c(c1)nsn2)CC1CCN(CC1)C
• InChI: InChI=1S/C23H30N4OS/c1-26-12-9-19(10-13-26)16-27(14-11-18-3-6-21(28-2)7-4-18)17-20-5-8-22-23(15-20)25-29-24-22/h3-8,15,19H,9-14,16-17H2,1-2H3
• InChIKey: WBMVMUBWLDBSCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.3604443
• LogD (pH = 7.4): -0.09545133
• Log P: 4.4011416
• 摩尔折射率: 121.183 cm^3
• 极化性: 47.585045 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: 4.33
• LOG S: -1.7
• 极化表面积: 41.49 Å^2
• 可自由旋转的化学键: 7