4-[2-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol

• ChemBase编号: 352807
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c(scc1CN1C(CCc2ccc(cc2)O)CCCC1)NC
• Canonical SMILES: CNc1scc(n1)CN1CCCCC1CCc1ccc(cc1)O
• InChI: InChI=1S/C18H25N3OS/c1-19-18-20-15(13-23-18)12-21-11-3-2-4-16(21)8-5-14-6-9-17(22)10-7-14/h6-7,9-10,13,16,22H,2-5,8,11-12H2,1H3,(H,19,20)
• InChIKey: VGXCAIXGMAUZNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol
• IUPAC传统名: 4-[2-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}piperidin-2-yl)ethyl]phenol
• 别名: 4-[2-(1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}-2-piperidinyl)ethyl]phenol

理论计算性质

JChem

• Acid pKa: 10.303762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2565227
• LogD (pH = 7.4): 3.0299413
• Log P: 3.8762062
• 摩尔折射率: 96.7157 cm^3
• 极化性: 36.72214 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.89
• LOG S: -2.5
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6