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

• ChemBase编号: 381879
• 分子式: C21H31N3O2S
• 平均质量: 389.55474
• 单一同位素质量: 389.21369825
• SMILES: n1c(csc1C)CN(Cc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1OCC(CN1CCCCC1)O)Cc1csc(n1)C
• InChI: InChI=1S/C21H31N3O2S/c1-17-22-19(16-27-17)13-23(2)12-18-8-4-5-9-21(18)26-15-20(25)14-24-10-6-3-7-11-24/h4-5,8-9,16,20,25H,3,6-7,10-15H2,1-2H3
• InChIKey: GCXHTRVBVPKQRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 1.1442192
• Log P: 2.5834496
• 摩尔折射率: 110.927 cm^3
• 极化性: 43.32604 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 14.079105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.284151

Provided by Chembridge

• Log P: 2.98
• LOG S: -2.58
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1