1-[2-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 566382
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: n1c(c(sc1)CCNCc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1scnc1C
• InChI: InChI=1S/C21H31N3O2S/c1-17-21(27-16-23-17)9-10-22-13-18-7-3-4-8-20(18)26-15-19(25)14-24-11-5-2-6-12-24/h3-4,7-8,16,19,22,25H,2,5-6,9-15H2,1H3
• InChIKey: FGTUEBPUMQMJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.079109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.5998979
• LogD (pH = 7.4): -0.4896898
• Log P: 2.5483358
• 摩尔折射率: 110.9548 cm^3
• 极化性: 43.245598 Å^3
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.09
• 极化表面积: 57.62 Å^2
• 可自由旋转的化学键: 10