4-({1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)butan-1-ol

• ChemBase编号: 468214
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: N1(c2ccc(c3ncsc3)cc2)CCC(CC1)NCCCCO
• Canonical SMILES: OCCCCNC1CCN(CC1)c1ccc(cc1)c1ncsc1
• InChI: InChI=1S/C18H25N3OS/c22-12-2-1-9-19-16-7-10-21(11-8-16)17-5-3-15(4-6-17)18-13-23-14-20-18/h3-6,13-14,16,19,22H,1-2,7-12H2
• InChIKey: YGKPVNPEOXCAEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)butan-1-ol
• IUPAC传统名: 4-({1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)butan-1-ol
• 别名: 4-({1-[4-(1,3-thiazol-4-yl)phenyl]piperidin-4-yl}amino)butan-1-ol

理论计算性质

JChem

• Acid pKa: 15.972578
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.92689705
• LogD (pH = 7.4): -0.4060789
• Log P: 2.3041368
• 摩尔折射率: 96.4179 cm^3
• 极化性: 38.18366 Å^3
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.82
• LOG S: -2.16
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 8