2-[(dimethylamino)methyl]-4-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 854811
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: c1(c(ccc(c1)CN1CCC(N2CCSCC2)CC1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)CN1CCC(CC1)N1CCSCC1)C
• InChI: InChI=1S/C19H31N3OS/c1-20(2)15-17-13-16(3-4-19(17)23)14-21-7-5-18(6-8-21)22-9-11-24-12-10-22/h3-4,13,18,23H,5-12,14-15H2,1-2H3
• InChIKey: ZXXIFPVQAZUJDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-{[4-(thiomorpholin-4-yl)piperidin-1-yl]methyl}phenol
• 别名: 2-[(dimethylamino)methyl]-4-[(4-thiomorpholin-4-ylpiperidin-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 8.158889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.441283
• LogD (pH = 7.4): -1.5865425
• Log P: 0.59280676
• 摩尔折射率: 105.9355 cm^3
• 极化性: 41.068607 Å^3
• 极化表面积: 29.95 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: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -1.62
• 极化表面积: 29.95 Å^2
• 可自由旋转的化学键: 5